Molecule

ID:14150

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClN₃O
Molecular Mass
291.77592
Exact Mass
291.11383989
Charge
0
InChI
InChI=1S/C15H18ClN3O/c1-9-5-6-13(7-10(9)2)19-12(4)15(11(3)18-19)17-14(20)8-16/h5-7H,8H2,1-4H3,(H,17,20)
InChIKey
YPCVIYNVTHOFDS-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c(C)nn(c1C)c1ccc(c(c1)C)C
Isomeric Smiles
n1(c2cc(c(cc2)C)C)c(c(c(n1)C)NC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
11.376544
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.191593
LogD (pH = 7.4)
3.1918454
Log P
3.1918929
Molar Refractivity
83.8595
Polarizability
31.156391
Polar Surface Area
46.92
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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