Molecule

ID:38149

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆ClN₃O
Molecular Mass
205.68514
Exact Mass
205.09818983
Charge
0
InChI
InChI=1S/C8H15N3O.ClH/c1-6(2)4-7-10-8(5-9-3)12-11-7;/h6,9H,4-5H2,1-3H3;1H
InChIKey
PGPWQSNBKYIRTO-UHFFFAOYSA-N
Canonic Smiles
CNCc1onc(n1)CC(C)C.Cl
Isomeric Smiles
o1c(CNC)nc(n1)CC(C)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.21461791
LogD (pH = 7.4)
1.2022214
Log P
1.3731873
Molar Refractivity
47.65
Polarizability
17.943047
Polar Surface Area
50.95
Rotatable Bonds
4
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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