Molecule

ID:37673

General Information
Structure
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
InChIKey
PQJZHMCWDKOPQG-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Nc1ccccc1
Isomeric Smiles
C(=O)(C(=O)O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
2.7374835
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5271245
LogD (pH = 7.4)
-2.3283165
Log P
1.1705503
Molar Refractivity
42.7159
Polarizability
15.774168
Polar Surface Area
66.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation