Molecule

ID:18550

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃O
Molecular Mass
187.6268
Exact Mass
187.05123964
Charge
0
InChI
InChI=1S/C7H10ClN3O/c1-5-6(4-11(2)10-5)9-7(12)3-8/h4H,3H2,1-2H3,(H,9,12)
InChIKey
WHWMZLNCMKCCSO-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(cc1NC(=O)CCl)C
Isomeric Smiles
c1(c(nn(c1)C)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
11.317238
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.30728325
LogD (pH = 7.4)
0.30747718
Log P
0.30753022
Molar Refractivity
59.1691
Polarizability
17.458374
Polar Surface Area
46.92
Rotatable Bonds
2
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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