Molecule

ID:36127

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅BrN₂OS
Molecular Mass
351.2614
Exact Mass
350.00884611
Charge
0
InChI
InChI=1S/C15H15BrN2OS/c1-10(20-12-8-6-11(17)7-9-12)15(19)18-14-5-3-2-4-13(14)16/h2-10H,17H2,1H3,(H,18,19)
InChIKey
KXWQPEKGHMBRQJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Sc1ccc(cc1)N)C)Nc1ccccc1Br
Isomeric Smiles
C(=O)(Nc1c(Br)cccc1)C(Sc1ccc(N)cc1)C
Calculated Properties
JChem
Acid pKa
12.460333
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.6876101
LogD (pH = 7.4)
3.710699
Log P
3.7110052
Molar Refractivity
90.1435
Polarizability
33.549786
Polar Surface Area
55.12
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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