Molecule

ID:91102

General Information
Structure
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey
BNUHAJGCKIQFGE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
O(c1ccc(cc1)[N+](=O)[O-])C
Calculated Properties
JChem
LogD (pH = 7.4)
1.76
LogD (pH = 5.5)
1.76
Log P
1.76
Rotatable Bonds
2
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-4.86
Polar Surface Area
52.37
Polarizability
14.26
Molar Refractivity
38.84
LOG S
-2.14
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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