Molecule

ID:68611

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₂
Molecular Mass
182.65004
Exact Mass
182.06107604
Charge
0
InChI
InChI=1S/C9H10N2.ClH/c10-6-5-8-1-3-9(7-11)4-2-8;/h1-4H,5-6,10H2;1H
InChIKey
LTYHPCKZVFOVCH-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(cc1)C#N.Cl
Isomeric Smiles
C(#N)c1ccc(cc1)CCN.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7643284
LogD (pH = 7.4)
-1.0342493
Log P
1.2437717
Molar Refractivity
45.008
Polarizability
17.307846
Polar Surface Area
49.81
Rotatable Bonds
2
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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