Molecule

ID:59212

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇ClN₄
Molecular Mass
276.76458
Exact Mass
276.11417424
Charge
0
InChI
InChI=1S/C14H17ClN4/c15-9-5-6-12-11(7-9)14(19-13(8-16)18-12)17-10-3-1-2-4-10/h5-7,10H,1-4,8,16H2,(H,17,18,19)
InChIKey
RJSFJKDMOYOCLK-UHFFFAOYSA-N
Canonic Smiles
NCc1nc(NC2CCCC2)c2c(n1)ccc(c2)Cl
Isomeric Smiles
c1(ccc2c(c1)c(nc(n2)CN)NC1CCCC1)Cl
Calculated Properties
JChem
Acid pKa
19.123589
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.86964554
LogD (pH = 7.4)
2.5625343
Log P
3.0566509
Molar Refractivity
78.5099
Polarizability
30.894005
Polar Surface Area
63.83
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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