Mrv2104 05272300482D
16 16 0 0 0 0 999 V2000
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 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
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 2 0 0 0 0
8 4 2 0 0 0 0
8 5 1 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 9 1 0 0 0 0
12 9 1 0 0 0 0
13 7 1 4 0 0 0
13 11 2 0 0 0 0
14 10 2 0 0 0 0
15 10 1 0 0 0 0
16 11 1 0 0 0 0
M END
> <DATABASE_ID>
NP0339526
> <DATABASE_NAME>
NP-MRD
> <SMILES>
NC(CC1=CC=CC=C1)C(O)=NCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)
> <INCHI_KEY>
GLUBLISJVJFHQS-UHFFFAOYNA-N
> <FORMULA>
C11H14N2O3
> <MOLECULAR_WEIGHT>
222.244
> <EXACT_MASS>
222.100442319
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
22.939392123070483
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]acetic acid
> <JCHEM_LOGP>
-1.6951618281287903
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
4.314072058450582
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.39537278200525
> <JCHEM_PKA_STRONGEST_BASIC>
9.535075564537308
> <JCHEM_POLAR_SURFACE_AREA>
95.91000000000001
> <JCHEM_REFRACTIVITY>
58.44150000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
[(2-amino-1-hydroxy-3-phenylpropylidene)amino]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$