Molecule

ID:70607

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-4-2-7(10(11)12)6(9)3-5(4)8/h2-3H,9H2,1H3
InChIKey
BBWHBSDZHSQECL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(C)c(cc1N)Cl
Isomeric Smiles
Nc1c(cc(c(c1)Cl)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.155413
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8517687
LogD (pH = 7.4)
2.8517702
Log P
2.8517702
Molar Refractivity
46.9249
Polarizability
17.061758
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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