Molecule

ID:62052

General Information
Structure
Molecular Formula
C₁₃H₁₈ClN₃O
Molecular Mass
267.75452
Exact Mass
267.11383989
Charge
0
InChI
InChI=1S/C13H18ClN3O/c1-10(18)17-7-3-2-4-12(17)6-5-11-8-15-9-13(14)16-11/h8-9,12H,2-7H2,1H3
InChIKey
XLYONHYXQUNYJF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCCC1CCc1cncc(n1)Cl
Isomeric Smiles
N1(C(=O)C)C(CCc2nc(Cl)cnc2)CCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0476904
LogD (pH = 7.4)
1.0476929
Log P
1.0476929
Molar Refractivity
71.1686
Polarizability
27.55882
Polar Surface Area
46.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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