Molecule

ID:110787

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
JTWHVBNYYWFXSI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)C[N+](=O)[O-]
Isomeric Smiles
[O-][N+](=O)CC(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.2225666
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7913456
LogD (pH = 7.4)
-0.847381
Log P
1.251757
Molar Refractivity
42.4893
Polarizability
16.005766
Polar Surface Area
62.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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