Molecule

ID:33119

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂
Molecular Mass
180.63416
Exact Mass
180.04542598
Charge
0
InChI
InChI=1S/C9H9ClN2/c1-6-2-3-7-8(4-6)12-9(5-10)11-7/h2-4H,5H2,1H3,(H,11,12)
InChIKey
CBRYYRQILDVDHH-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc2c([nH]1)ccc(c2)C
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)CCl
Calculated Properties
JChem
Acid pKa
11.738524
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.161663
LogD (pH = 7.4)
2.428429
Log P
2.4333339
Molar Refractivity
49.2036
Polarizability
20.063686
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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