Molecule

ID:8931

General Information
Structure
Molecular Formula
C₄H₆BrNS
Molecular Mass
180.06614
Exact Mass
178.9404322
Charge
0
InChI
InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2
InChIKey
RIUVKCFFZBZEHS-UHFFFAOYSA-N
Canonic Smiles
BrCCCN=C=S
Isomeric Smiles
C(CCN=C=S)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.979595
LogD (pH = 7.4)
1.979595
Log P
1.979595
Molar Refractivity
38.5213
Polarizability
14.703531
Polar Surface Area
12.36
Rotatable Bonds
3
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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