Molecule

ID:89954

General Information
Structure
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3
InChIKey
KHWGAWBXQOKXIJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c(c1)[N+](=O)[O-])C
Isomeric Smiles
O=Cc1cc(c(cc1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1391537
LogD (pH = 7.4)
2.1391537
Log P
2.1391537
Molar Refractivity
44.0037
Polarizability
15.893113
Polar Surface Area
60.21
Rotatable Bonds
2
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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