Molecule

ID:13858

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃OS
Molecular Mass
219.6918
Exact Mass
219.02331064
Charge
0
InChI
InChI=1S/C7H10ClN3OS/c1-4(2)6-10-11-7(13-6)9-5(12)3-8/h4H,3H2,1-2H3,(H,9,11,12)
InChIKey
AARFUCMXVZRFBG-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)C(C)C
Isomeric Smiles
c1(sc(nn1)C(C)C)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.294793
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5741754
LogD (pH = 7.4)
1.5736575
Log P
1.574183
Molar Refractivity
54.1208
Polarizability
19.574648
Polar Surface Area
54.88
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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