Molecule

ID:33529

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₄O₃
Molecular Mass
322.7469
Exact Mass
322.08326804
Charge
0
InChI
InChI=1S/C14H15ClN4O3/c1-9(20)16-6-7-17-14(21)11-4-2-10(3-5-11)13-18-12(8-15)22-19-13/h2-5H,6-8H2,1H3,(H,16,20)(H,17,21)
InChIKey
IQQAHVFRECYKDL-UHFFFAOYSA-N
Canonic Smiles
ClCc1onc(n1)c1ccc(cc1)C(=O)NCCNC(=O)C
Isomeric Smiles
n1c(noc1CCl)c1ccc(C(=O)NCCNC(=O)C)cc1
Calculated Properties
JChem
Acid pKa
14.241785
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0257765
LogD (pH = 7.4)
1.0257767
Log P
1.0257769
Molar Refractivity
92.6478
Polarizability
30.889292
Polar Surface Area
97.12
Rotatable Bonds
6
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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