Molecule

ID:5374

General Information
Structure
Molecular Formula
C₁₈H₂₇BrN₂O₃S
Molecular Mass
431.38758
Exact Mass
430.09257573
Charge
0
InChI
InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)
InChIKey
HESMISSJMKCCAV-UHFFFAOYSA-N
Canonic Smiles
SCCCC(=O)NC1CCN(CC1)Cc1cc(Br)cc(c1OC)OC
Isomeric Smiles
COc1c(OC)c(cc(c1)Br)CN1CCC(CC1)NC(=O)CCCS
Calculated Properties
JChem
Acid pKa
10.196604
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1120567
LogD (pH = 7.4)
2.2744079
Log P
2.3578725
Molar Refractivity
107.1607
Polarizability
41.608402
Polar Surface Area
50.8
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.96
LOG S
-4.87
Solubility (Water)
5.78e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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