Molecule

ID:31521

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O
Molecular Mass
253.72794
Exact Mass
253.09818983
Charge
0
InChI
InChI=1S/C12H15N3O.ClH/c1-8-3-5-9(6-4-8)11-10(7-16-2)14-15-12(11)13;/h3-6H,7H2,1-2H3,(H3,13,14,15);1H
InChIKey
SXBPCEJCNURBHI-UHFFFAOYSA-N
Canonic Smiles
COCc1n[nH]c(c1c1ccc(cc1)C)N.Cl
Isomeric Smiles
c1(c([nH]nc1COC)N)c1ccc(cc1)C.Cl
Calculated Properties
JChem
Acid pKa
13.945387
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6552072
LogD (pH = 7.4)
1.655684
Log P
1.6556902
Molar Refractivity
64.9214
Polarizability
25.368248
Polar Surface Area
63.93
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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