Molecule

ID:28324

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H15N3O.ClH/c1-9-3-4-12(10(2)5-9)16-8-15-7-11(13)6-14-15;/h3-7H,8,13H2,1-2H3;1H
InChIKey
KFXVFMISKDXKMT-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)OCn1ncc(c1)N.Cl
Isomeric Smiles
n1n(cc(c1)N)COc1c(cc(cc1)C)C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3531516
LogD (pH = 7.4)
2.353173
Log P
2.3531733
Molar Refractivity
75.1059
Polarizability
23.909992
Polar Surface Area
53.07
Rotatable Bonds
3
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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