Molecule
ID:83116
General Information
Molecular Formula
C₃₁H₃₅BrN₂S
Molecular Mass
547.592
Exact Mass
546.17043213
Charge
0
InChI
InChI=1S/C31H34N2S.BrH/c1-6-22-19-26-27(31(4,5)18-17-30(26,2)3)20-25(22)28-21-34-29(32-23-13-9-7-10-14-23)33(28)24-15-11-8-12-16-24;/h7-16,19-21H,6,17-18H2,1-5H3;1H
InChIKey
IWEMXYVYXXOOPO-UHFFFAOYSA-N
Canonic Smiles
CCc1cc2c(cc1c1csc([n+]1c1ccccc1)Nc1ccccc1)C(C)(C)CCC2(C)C.[Br-]
Isomeric Smiles
[n+]1(c(scc1c1c(cc2c(c1)C(CCC2(C)C)(C)C)CC)Nc1ccccc1)c1ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
9.325698
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
6.9172115
LogD (pH = 7.4)
7.045365
Log P
6.915284
Molar Refractivity
165.3439
Polarizability
57.865623
Polar Surface Area
15.91
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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