Molecule

ID:62873

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄ClN₃O
Molecular Mass
203.66926
Exact Mass
203.08253976
Charge
0
InChI
InChI=1S/C8H13N3O.ClH/c1-6-10-8(11-12-6)7-4-2-3-5-9-7;/h7,9H,2-5H2,1H3;1H
InChIKey
ZRAUTWFNQAHPJE-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(n1)C1CCCCN1.Cl
Isomeric Smiles
n1c(noc1C)C1NCCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.54914784
LogD (pH = 7.4)
0.81834954
Log P
0.9660718
Molar Refractivity
45.7608
Polarizability
17.22578
Polar Surface Area
50.95
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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