Molecule

ID:2274

General Information
Structure
Molecular Formula
C₂₃H₂₇BrN₂OS
Molecular Mass
459.44228
Exact Mass
458.10274649
Charge
0
InChI
InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-12-13-21-22(17-20)28-25-23(21)18-8-10-19(24)11-9-18/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKey
UCIDPJLYUKNYFZ-UHFFFAOYSA-N
Canonic Smiles
C=CCN(CCCCCCOc1ccc2c(c1)snc2c1ccc(cc1)Br)C
Isomeric Smiles
CN(CCCCCCOc1ccc2c(snc2c2ccc(Br)cc2)c1)CC=C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.538401
LogD (pH = 7.4)
4.891022
Log P
6.8989534
Molar Refractivity
122.9773
Polarizability
49.59833
Polar Surface Area
25.36
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.6
LOG S
-5.88
Solubility (Water)
6.02e-04 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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