Molecule

ID:13953

General Information
Structure
MolImage
Molecular Formula
C₄H₉BrN₂OS
Molecular Mass
213.09606
Exact Mass
211.96189592
Charge
0
InChI
InChI=1S/C4H8N2OS.BrH/c5-4-6-1-3(2-7)8-4;/h3,7H,1-2H2,(H2,5,6);1H
InChIKey
CPBPNGDDPAVIRT-UHFFFAOYSA-N
Canonic Smiles
NC1=NCC(S1)CO.Br
Isomeric Smiles
C1N=C(SC1CO)N.Br
Calculated Properties
JChem
Acid pKa
14.943597
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.953458
LogD (pH = 7.4)
-2.2077024
Log P
-0.5645837
Molar Refractivity
33.6852
Polarizability
12.978305
Polar Surface Area
58.61
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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