Molecule

ID:37666

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀ClN₃OS
Molecular Mass
219.6918
Exact Mass
219.02331064
Charge
0
InChI
InChI=1S/C7H10ClN3OS/c1-5-10-11-7(13-5)9-6(12)3-2-4-8/h2-4H2,1H3,(H,9,11,12)
InChIKey
CSNHGGCMBSRORE-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(s1)NC(=O)CCCCl
Isomeric Smiles
c1(sc(nn1)C)NC(=O)CCCCl
Calculated Properties
JChem
Acid pKa
10.455888
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8563286
LogD (pH = 7.4)
0.85597205
Log P
0.85633475
Molar Refractivity
54.3738
Polarizability
19.571718
Polar Surface Area
54.88
Rotatable Bonds
4
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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