Molecule

ID:37083

General Information
Structure
MolImage
Molecular Formula
C₉H₁₆ClN₃
Molecular Mass
201.69644
Exact Mass
201.10327521
Charge
0
InChI
InChI=1S/C9H15N3.ClH/c10-6-9-7-4-2-1-3-5-8(7)11-12-9;/h1-6,10H2,(H,11,12);1H
InChIKey
DHIRLXGRCPCWTC-UHFFFAOYSA-N
Canonic Smiles
NCc1n[nH]c2c1CCCCC2.Cl
Isomeric Smiles
c12c(c(n[nH]1)CN)CCCCC2.Cl
Calculated Properties
JChem
Acid pKa
15.424528
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.5004252
LogD (pH = 7.4)
0.13131547
Log P
1.1455866
Molar Refractivity
49.8113
Polarizability
18.820776
Polar Surface Area
54.7
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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