Molecule

ID:42672

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(10(11)12)3-6(8)7(4)9/h2-3H,9H2,1H3
InChIKey
HVPVUAIKGOKEEE-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cc(c1N)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c(c(c1)C)N)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
17.074537
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2017684
LogD (pH = 7.4)
2.20177
Log P
2.20177
Molar Refractivity
46.9249
Polarizability
17.061796
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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