Molecule

ID:23914

General Information
Structure
Molecular Formula
C₁₂H₁₆ClN₃OS
Molecular Mass
285.79294
Exact Mass
285.07026083
Charge
0
InChI
InChI=1S/C12H15N3OS.ClH/c1-2-17-12-15-14-11(16-12)10(13)8-9-6-4-3-5-7-9;/h3-7,10H,2,8,13H2,1H3;1H
InChIKey
WHGZZBPJKOXVFV-UHFFFAOYSA-N
Canonic Smiles
CCSc1nnc(o1)C(Cc1ccccc1)N.Cl
Isomeric Smiles
c1(C(Cc2ccccc2)N)oc(nn1)SCC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.086562894
LogD (pH = 7.4)
1.6526746
Log P
1.9442081
Molar Refractivity
70.9269
Polarizability
26.92794
Polar Surface Area
64.94
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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