Molecule

ID:62887

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂ClN₃O
Molecular Mass
189.64268
Exact Mass
189.0668897
Charge
0
InChI
InChI=1S/C7H11N3O.ClH/c1-5-9-7(10-11-5)6-3-2-4-8-6;/h6,8H,2-4H2,1H3;1H
InChIKey
AYSSMCDDQLXXGK-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(n1)C1CCCN1.Cl
Isomeric Smiles
n1c(noc1C)C1NCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8288658
LogD (pH = 7.4)
-0.08758449
Log P
0.5458326
Molar Refractivity
41.1598
Polarizability
15.394981
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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