Molecule

ID:81442

General Information
Structure
MolImage
Molecular Formula
C₄H₉BrN₂S
Molecular Mass
197.09666
Exact Mass
195.9669813
Charge
0
InChI
InChI=1S/C4H8N2S.BrH/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
InChIKey
UPISCLUJZRQPPJ-UHFFFAOYSA-N
Canonic Smiles
CSC1=NCCN1.Br
Isomeric Smiles
N1=C(NCC1)SC.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.601529
LogD (pH = 7.4)
-0.5159319
Log P
0.74322104
Molar Refractivity
32.2667
Polarizability
12.321223
Polar Surface Area
24.39
Rotatable Bonds
1
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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