Molecule

ID:41356

General Information
Structure
Molecular Formula
C₁₇H₁₃BrN₂OS
Molecular Mass
373.26692
Exact Mass
371.99319605
Charge
0
InChI
InChI=1S/C17H13BrN2OS/c1-20-17(22-14-9-7-13(18)8-10-14)15(11-21)16(19-20)12-5-3-2-4-6-12/h2-11H,1H3
InChIKey
QBGLDFCJVXLSKX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Sc2ccc(cc2)Br)n(nc1c1ccccc1)C
Isomeric Smiles
c1(c(c(nn1C)c1ccccc1)C=O)Sc1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.1934614
LogD (pH = 7.4)
5.1934767
Log P
5.193477
Molar Refractivity
105.8698
Polarizability
37.049446
Polar Surface Area
34.89
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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