Molecule

ID:62793

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄ClN₃O
Molecular Mass
227.69066
Exact Mass
227.08253976
Charge
0
InChI
InChI=1S/C10H13N3O.ClH/c11-10(14)9-4-1-3-8(13-9)7-5-2-6-12-7;/h1,3-4,7,12H,2,5-6H2,(H2,11,14);1H
InChIKey
KYNFSMURVCMEPV-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(n1)C1CCCN1.Cl
Isomeric Smiles
n1c(C(=O)N)cccc1C1CCCN1.Cl
Calculated Properties
JChem
Acid pKa
14.03122
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.802213
LogD (pH = 7.4)
-1.3529915
Log P
0.24963848
Molar Refractivity
52.6196
Polarizability
20.431074
Polar Surface Area
68.01
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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