Molecule

ID:62548

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉ClN₄O
Molecular Mass
318.80126
Exact Mass
318.12473893
Charge
0
InChI
InChI=1S/C16H18N4O.ClH/c1-11-13(16(21)20-12-6-3-2-4-7-12)10-18-15(19-11)14-8-5-9-17-14;/h2-4,6-7,10,14,17H,5,8-9H2,1H3,(H,20,21);1H
InChIKey
IKNJRMDSIHCOPG-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cnc(nc1C)C1CCCN1)Nc1ccccc1.Cl
Isomeric Smiles
c1(C(=O)Nc2ccccc2)c(nc(nc1)C1NCCC1)C.Cl
Calculated Properties
JChem
Acid pKa
11.26965
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.7499046
LogD (pH = 7.4)
1.0046245
Log P
1.8473856
Molar Refractivity
82.8923
Polarizability
31.076063
Polar Surface Area
66.91
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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