Molecule

ID:30105

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClN₃O₃
Molecular Mass
231.6363
Exact Mass
231.04106888
Charge
0
InChI
InChI=1S/C8H10ClN3O3/c1-11-5(10-6(13)4-9)3-7(14)12(2)8(11)15/h3H,4H2,1-2H3,(H,10,13)
InChIKey
HMSZMICYINCVMI-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(=O)n(c(=O)n1C)C
Isomeric Smiles
c1(=O)n(c(cc(=O)n1C)NC(=O)CCl)C
Calculated Properties
JChem
Acid pKa
13.122312
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5529478
LogD (pH = 7.4)
-0.55294853
Log P
-0.5529478
Molar Refractivity
62.8957
Polarizability
20.175512
Polar Surface Area
69.72
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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