Molecule

ID:65868

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈ClN₃O
Molecular Mass
291.77592
Exact Mass
291.11383989
Charge
0
InChI
InChI=1S/C15H18ClN3O/c1-10(2)19-9-12(14(20)5-6-18(3)4)11-7-15(16)17-8-13(11)19/h5-10H,1-4H3/b6-5+
InChIKey
JWMWYICOIUDZTP-AATRIKPKSA-N
Canonic Smiles
CN(/C=C/C(=O)c1cn(c2c1cc(Cl)nc2)C(C)C)C
Isomeric Smiles
c1c2c(cnc1Cl)n(cc2C(=O)/C=C/N(C)C)C(C)C
Calculated Properties
JChem
Acid pKa
17.037828
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.894785
LogD (pH = 7.4)
2.5571833
Log P
2.5775917
Molar Refractivity
83.6728
Polarizability
32.167767
Polar Surface Area
38.13
Rotatable Bonds
4
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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