Molecule

ID:33524

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClN₃O₂
Molecular Mass
307.77532
Exact Mass
307.10875451
Charge
0
InChI
InChI=1S/C15H18ClN3O2/c1-10(2)7-8-17-15(20)12-5-3-11(4-6-12)14-18-13(9-16)21-19-14/h3-6,10H,7-9H2,1-2H3,(H,17,20)
InChIKey
RXZXPPBPFAEWMS-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1ccc(cc1)C(=O)NCCC(C)C
Isomeric Smiles
n1c(noc1CCl)c1ccc(C(=O)NCCC(C)C)cc1
Calculated Properties
JChem
Acid pKa
14.294284
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.518582
LogD (pH = 7.4)
3.5185823
Log P
3.5185823
Molar Refractivity
93.6764
Polarizability
31.442013
Polar Surface Area
68.02
Rotatable Bonds
6
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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