Molecule

ID:51995

General Information
Structure
Molecular Formula
C₇H₁₁NO₂S₂
Molecular Mass
205.29774
Exact Mass
205.0231206
Charge
0
InChI
InChI=1S/C7H11NO2S2/c1-10-7(9)6(8-5-11)3-4-12-2/h6H,3-4H2,1-2H3/t6-/m0/s1
InChIKey
HNBACGFGPNFPAF-LURJTMIESA-N
Canonic Smiles
CSCC[C@@H](C(=O)OC)N=C=S
Isomeric Smiles
C(C[C@H](N=C=S)C(=O)OC)SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.91372
LogD (pH = 7.4)
1.91372
Log P
1.91372
Molar Refractivity
53.7654
Polarizability
21.335419
Polar Surface Area
38.66
Rotatable Bonds
6
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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