Molecule

ID:118191

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrN₃S
Molecular Mass
314.24454
Exact Mass
313.02483053
Charge
0
InChI
InChI=1S/C12H16BrN3S/c1-16(2)7-3-6-14-12-15-10-5-4-9(13)8-11(10)17-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKey
HRZINLDAYDDCAO-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNc1nc2c(s1)cc(cc2)Br)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)NCCCN(C)C
Calculated Properties
JChem
Acid pKa
15.630517
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.23968183
LogD (pH = 7.4)
1.1290014
Log P
3.1178567
Molar Refractivity
77.3031
Polarizability
30.191887
Polar Surface Area
28.16
Rotatable Bonds
5
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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