Molecule

ID:9999

General Information
Structure
Molecular Formula
C₇H₄ClNO₃
Molecular Mass
185.56456
Exact Mass
184.98797067
Charge
0
InChI
InChI=1S/C7H4ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
InChIKey
VFVHWCKUHAEDMY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1Cl)[N+](=O)[O-]
Isomeric Smiles
C(=O)c1cc(ccc1Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.229777
LogD (pH = 7.4)
2.229777
Log P
2.229777
Molar Refractivity
43.7673
Polarizability
16.113005
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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