Molecule

ID:3732

General Information
Structure
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChIKey
SYDNSSSQVSOXTN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])O
Isomeric Smiles
Cc1ccc(O)c(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.017287
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1101964
LogD (pH = 7.4)
1.5986071
Log P
2.123086
Molar Refractivity
39.4006
Polarizability
14.611101
Polar Surface Area
63.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.29
LOG S
-1.83
Solubility (Water)
2.26e+00 g/l
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