Molecule
ID:72408
General Information
Molecular Formula
C₂₁H₂₄BrNO₃S
Molecular Mass
450.38916
Exact Mass
449.06602663
Charge
0
InChI
InChI=1S/C21H24BrNO3S/c1-3-16(22)19(24)23-20-18(21(25)26-4-2)15-11-10-14(12-17(15)27-20)13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3,(H,23,24)
InChIKey
XUFBZUQBAGXDBC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)C(CC)Br)sc2c1CCC(C2)c1ccccc1
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)c1ccccc1)C(=O)OCC)NC(=O)C(Br)CC
Calculated Properties
JChem
Acid pKa
10.043999
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.9873095
LogD (pH = 7.4)
6.986386
Log P
6.9873214
Molar Refractivity
112.7791
Polarizability
42.5326
Polar Surface Area
55.4
Rotatable Bonds
7
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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