Molecule

ID:40321

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O
Molecular Mass
185.61092
Exact Mass
185.03558957
Charge
0
InChI
InChI=1S/C7H8ClN3O/c8-5-3-1-2-4-6(5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKey
GCGJAIHYYAKDOJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Nc1ccccc1Cl
Isomeric Smiles
C(=O)(Nc1c(Cl)cccc1)NN
Calculated Properties
JChem
Acid pKa
11.65089
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.183914
LogD (pH = 7.4)
1.1849431
Log P
1.1849797
Molar Refractivity
48.8866
Polarizability
17.853891
Polar Surface Area
67.15
Rotatable Bonds
1
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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