Molecule

ID:65799

General Information
Structure
Molecular Formula
C₇H₁₀ClN₃O
Molecular Mass
187.6268
Exact Mass
187.05123964
Charge
0
InChI
InChI=1S/C7H10ClN3O/c1-5(2)11-7(6(12)3-8)9-4-10-11/h4-5H,3H2,1-2H3
InChIKey
YCAHYQDYDBCHBX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ncnn1C(C)C
Isomeric Smiles
n1cnc(n1C(C)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
14.031372
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9605049
LogD (pH = 7.4)
0.9605053
Log P
0.9605054
Molar Refractivity
57.9361
Polarizability
17.371967
Polar Surface Area
47.78
Rotatable Bonds
3
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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