Molecule

ID:33206

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O₂
Molecular Mass
186.59568
Exact Mass
186.01960515
Charge
0
InChI
InChI=1S/C7H7ClN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKey
QDSCDFKGUAONPC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(C)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1(cc(cc(c1N)C)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.872303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8517697
LogD (pH = 7.4)
2.8517702
Log P
2.8517702
Molar Refractivity
46.9249
Polarizability
17.049599
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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