Molecule

ID:69557

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClN₂O₂
Molecular Mass
182.56392
Exact Mass
181.98830503
Charge
0
InChI
InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey
XBLPHYSLHRGMNW-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
C(#N)c1cc(c(cc1)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.373371
LogD (pH = 7.4)
2.373371
Log P
2.373371
Molar Refractivity
42.9049
Polarizability
16.037397
Polar Surface Area
66.93
Rotatable Bonds
1
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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