Molecule

ID:118190

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrN₃S
Molecular Mass
300.21796
Exact Mass
299.00918046
Charge
0
InChI
InChI=1S/C11H14BrN3S/c1-15(2)6-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey
DDJWFSMFJWWKFN-UHFFFAOYSA-N
Canonic Smiles
CN(CCNc1nc2c(s1)cc(cc2)Br)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)Br)NCCN(C)C
Calculated Properties
JChem
Acid pKa
15.075828
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.09192439
LogD (pH = 7.4)
1.8208518
Log P
3.057897
Molar Refractivity
72.4377
Polarizability
28.362772
Polar Surface Area
28.16
Rotatable Bonds
4
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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