Molecule

ID:92014

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3
InChIKey
NQXUSSVLFOBRSE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)O)[N+](=O)[O-]
Isomeric Smiles
Oc1cc(ccc1[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
6.7448664
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0992692
LogD (pH = 7.4)
1.3981423
Log P
2.123086
Molar Refractivity
39.4006
Polarizability
14.61158
Polar Surface Area
63.37
Rotatable Bonds
1
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