Mrv2104 05272301532D
16 17 0 0 0 0 999 V2000
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 -2.5916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -3.2047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -4.1608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 -3.7192 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
3 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
11 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
1 9 2 0 0 0 0
M CHG 1 16 -1
M END
> <DATABASE_ID>
NP0339748
> <DATABASE_NAME>
NP-MRD
> <SMILES>
ONC(CC1=CNC2=C1C=CC=C2)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1
> <INCHI_KEY>
PNBGTYVVHKDDFM-UHFFFAOYNA-M
> <FORMULA>
C11H11N2O3
> <MOLECULAR_WEIGHT>
219.221
> <EXACT_MASS>
219.077515802
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
21.494813957373196
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(N-hydroxyamino)-3-(1H-indol-3-yl)propanoate
> <JCHEM_LOGP>
0.9480678777921852
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
15.57845551054537
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.489680208441532
> <JCHEM_PKA_STRONGEST_BASIC>
2.7556536294307024
> <JCHEM_POLAR_SURFACE_AREA>
88.18
> <JCHEM_REFRACTIVITY>
79.2973
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2-(N-hydroxyamino)-3-(1H-indol-3-yl)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$