Molecule

ID:85573

General Information
Structure
Molecular Formula
C₁₉H₂₆BrN₃OS
Molecular Mass
424.39824
Exact Mass
423.09799547
Charge
0
InChI
InChI=1S/C19H26BrN3OS/c20-15-18(17-9-5-2-6-10-17)22-23(13-14-24)19(25)21-12-11-16-7-3-1-4-8-16/h2,5-7,9-10,24H,1,3-4,8,11-15H2,(H,21,25)
InChIKey
ODIYRTVCCQQNSQ-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=S)NCCC1=CCCCC1)/N=C(/c1ccccc1)\CBr
Isomeric Smiles
N(=C(\c1ccccc1)/CBr)/N(C(=S)NCCC1=CCCCC1)CCO
Calculated Properties
JChem
Acid pKa
11.152316
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.0657535
LogD (pH = 7.4)
4.06575
Log P
4.0658374
Molar Refractivity
113.1468
Polarizability
42.930183
Polar Surface Area
47.86
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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