Molecule

ID:84162

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₄O₂
Molecular Mass
244.67812
Exact Mass
244.07270336
Charge
0
InChI
InChI=1S/C9H13ClN4O2/c1-3-4-12-8-6(10)13-5(7(11)14-8)9(15)16-2/h3-4H2,1-2H3,(H3,11,12,14)
InChIKey
ASNFBVBCMNSPTP-UHFFFAOYSA-N
Canonic Smiles
CCCNc1nc(N)c(nc1Cl)C(=O)OC
Isomeric Smiles
n1c(c(nc(c1Cl)NCCC)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
16.014326
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.9135243
LogD (pH = 7.4)
1.9135474
Log P
1.9135476
Molar Refractivity
64.0574
Polarizability
22.84114
Polar Surface Area
90.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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