Molecule

ID:117705

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇ClN₄O
Molecular Mass
268.74258
Exact Mass
268.10908886
Charge
0
InChI
InChI=1S/C12H17ClN4O/c13-10-3-1-2-4-11(10)17-7-5-16(6-8-17)9-12(14)15-18/h1-4,18H,5-9H2,(H2,14,15)
InChIKey
GPWZRXQEBMGZGA-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/CN1CCN(CC1)c1ccccc1Cl)\N
Isomeric Smiles
N1(c2c(Cl)cccc2)CCN(C/C(=N/O)/N)CC1
Calculated Properties
JChem
Acid pKa
10.296799
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.0020377473
LogD (pH = 7.4)
1.1817589
Log P
1.2701411
Molar Refractivity
73.1921
Polarizability
27.756863
Polar Surface Area
65.09
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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