Molecule

ID:117584

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrN₃S
Molecular Mass
312.22866
Exact Mass
311.00918046
Charge
0
InChI
InChI=1S/C12H14BrN3S/c1-15-4-6-16(7-5-15)12-14-10-3-2-9(13)8-11(10)17-12/h2-3,8H,4-7H2,1H3
InChIKey
KNVMCJLTXVXAHH-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1nc2c(s1)cc(cc2)Br
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6896801
LogD (pH = 7.4)
3.252097
Log P
3.521638
Molar Refractivity
74.7035
Polarizability
29.47943
Polar Surface Area
19.37
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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