Mrv1652304032019102D
17 17 0 0 0 0 999 V2000
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
7 1 2 0 0 0 0
7 2 1 0 0 0 0
7 5 1 0 0 0 0
8 3 2 0 0 0 0
8 4 1 0 0 0 0
9 5 1 0 0 0 0
10 6 1 0 0 0 0
11 9 1 0 0 0 0
12 9 1 0 0 0 0
13 6 1 4 0 0 0
13 11 2 0 0 0 0
14 8 1 0 0 0 0
15 10 2 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0063629
> <DATABASE_NAME>
bmdb
> <SMILES>
NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-9(11(17)13-6-10(15)16)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,17)(H,15,16)
> <INCHI_KEY>
HPYDSVWYXXKHRD-UHFFFAOYSA-N
> <FORMULA>
C11H14N2O4
> <MOLECULAR_WEIGHT>
238.2399
> <EXACT_MASS>
238.095356946
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
31
> <JCHEM_AVERAGE_POLARIZABILITY>
23.934649470301736
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid
> <ALOGPS_LOGP>
-2.02
> <JCHEM_LOGP>
-2.055742636604936
> <ALOGPS_LOGS>
-2.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.093972501943448
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1400614372733235
> <JCHEM_PKA_STRONGEST_BASIC>
9.837428673645537
> <JCHEM_POLAR_SURFACE_AREA>
116.14000000000001
> <JCHEM_REFRACTIVITY>
60.42240000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0063629
> <GENERIC_NAME>
Tyrosyl-Glycine
$$$$