Molecule

ID:122380

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₃S
Molecular Mass
306.38002
Exact Mass
306.10381345
Charge
0
InChI
InChI=1S/C15H18N2O3S/c1-18-11-6-9(7-12(19-2)14(11)20-3)15-17-10-4-5-16-8-13(10)21-15/h6-7,16H,4-5,8H2,1-3H3
InChIKey
KBBZUXKZIATJNF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1nc2c(s1)CNCC2
Isomeric Smiles
c1(nc2c(s1)CNCC2)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.9055505
LogD (pH = 7.4)
0.74495363
Log P
1.9442952
Molar Refractivity
91.5215
Polarizability
32.182194
Polar Surface Area
52.61
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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