Molecule

ID:14716

General Information
Structure
Molecular Formula
C₆H₈ClN₃OS
Molecular Mass
205.66522
Exact Mass
205.00766057
Charge
0
InChI
InChI=1S/C6H8ClN3OS/c1-2-5-9-10-6(12-5)8-4(11)3-7/h2-3H2,1H3,(H,8,10,11)
InChIKey
GBCHYYJDLIXCPN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1nnc(s1)CC
Isomeric Smiles
c1(sc(nn1)CC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.299873
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0311888
LogD (pH = 7.4)
1.0306773
Log P
1.0311967
Molar Refractivity
49.5463
Polarizability
17.765066
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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