Molecule

ID:123131

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂
Molecular Mass
180.63416
Exact Mass
180.04542598
Charge
0
InChI
InChI=1S/C9H8N2.ClH/c1-2-4-8(5-3-1)9-6-7-10-11-9;/h1-7H,(H,10,11);1H
InChIKey
NNRLBUOQBHTARV-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)c1n[nH]cc1.Cl
Isomeric Smiles
n1c(cc[nH]1)c1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
14.825951
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3103282
LogD (pH = 7.4)
2.3105032
Log P
2.3105054
Molar Refractivity
44.5096
Polarizability
18.16824
Polar Surface Area
28.68
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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