Molecule

ID:10748

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O₂
Molecular Mass
188.61156
Exact Mass
188.03525522
Charge
0
InChI
InChI=1S/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
InChIKey
SMIXZZMSWYOQPW-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)[N+](=O)[O-].Cl
Isomeric Smiles
[N+](=O)([O-])c1ccc(cc1)CN.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9100186
LogD (pH = 7.4)
-0.7458373
Log P
1.0389985
Molar Refractivity
40.8519
Polarizability
15.5592785
Polar Surface Area
69.16
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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