Molecule

ID:53402

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃ClN₄O
Molecular Mass
358.86512
Exact Mass
358.15603906
Charge
0
InChI
InChI=1S/C19H22N4O.ClH/c24-19-21-13-16-17(22-11-9-20-10-12-22)7-4-8-18(16)23(19)14-15-5-2-1-3-6-15;/h1-8,20H,9-14H2,(H,21,24);1H
InChIKey
BXJCAUBGVAPJCS-UHFFFAOYSA-N
Canonic Smiles
O=C1NCc2c(N1Cc1ccccc1)cccc2N1CCNCC1.Cl
Isomeric Smiles
N1(C(=O)NCc2c1cccc2N1CCNCC1)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
15.479087
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.98282784
LogD (pH = 7.4)
0.54611564
Log P
2.0129688
Molar Refractivity
95.9615
Polarizability
36.348522
Polar Surface Area
47.61
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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