Molecule

ID:62258

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H13N3O.ClH/c14-10(8-4-6-11-7-8)13-9-3-1-2-5-12-9;/h1-3,5,8,11H,4,6-7H2,(H,12,13,14);1H
InChIKey
NCPGZVQGHHFJAI-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CNCC1)Nc1ccccn1.Cl
Isomeric Smiles
C(=O)(Nc1ncccc1)C1CNCC1.Cl
Calculated Properties
JChem
Acid pKa
12.036617
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.8460817
LogD (pH = 7.4)
-2.462144
Log P
0.24417166
Molar Refractivity
54.7542
Polarizability
20.63526
Polar Surface Area
54.02
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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