Molecule

ID:84496

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂ClN₅O₂
Molecular Mass
305.71968
Exact Mass
305.06795233
Charge
0
InChI
InChI=1S/C13H12ClN5O2/c1-21-11-7-8(6-10(14)17-11)13(20)19-18-12(15)9-4-2-3-5-16-9/h2-7H,1H3,(H2,15,18)(H,19,20)
InChIKey
FMVGJSYCPUEXJX-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Cl)cc(c1)C(=O)NNC(=N)c1ccccn1
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)NNC(=N)c1ncccc1)OC
Calculated Properties
JChem
Acid pKa
12.499532
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.58545953
LogD (pH = 7.4)
1.4020798
Log P
1.4347863
Molar Refractivity
99.7167
Polarizability
29.203844
Polar Surface Area
99.99
Rotatable Bonds
4
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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