Molecule

ID:3301

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)
InChIKey
WJXSWCUQABXPFS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1N)O
Isomeric Smiles
Nc1c(O)cccc1C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.69
LogD (pH = 5.5)
0.03
Log P
1.15
Rotatable Bonds
1
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.94
Polar Surface Area
83.55
Polarizability
14.18
Molar Refractivity
40.00
LOG S
-0.92
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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