Molecule

ID:78728

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈ClN₅O
Molecular Mass
331.80002
Exact Mass
331.1199879
Charge
0
InChI
InChI=1S/C16H18ClN5O/c17-14-18-15(21-8-10-23-11-9-21)20-16(19-14)22-7-3-5-12-4-1-2-6-13(12)22/h1-2,4,6H,3,5,7-11H2
InChIKey
LSVIWXAFIPXZEI-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(nc(n1)N1CCOCC1)N1CCCc2c1cccc2
Isomeric Smiles
n1c(nc(nc1N1CCOCC1)Cl)N1c2c(cccc2)CCC1
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.1594386
LogD (pH = 7.4)
4.1594567
Log P
4.1594567
Molar Refractivity
92.7088
Polarizability
33.603695
Polar Surface Area
54.38
Rotatable Bonds
2
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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