Molecule

ID:26701

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₂S
Molecular Mass
290.38062
Exact Mass
290.10889883
Charge
0
InChI
InChI=1S/C15H18N2O2S/c16-14-13(11-6-2-1-3-7-12(11)20-14)15(18)17-9-10-5-4-8-19-10/h4-5,8H,1-3,6-7,9,16H2,(H,17,18)
InChIKey
VBZYCFKXFQGLMZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCCCC2)NCc1ccco1
Isomeric Smiles
c1(c(sc2c1CCCCC2)N)C(=O)NCc1occc1
Calculated Properties
JChem
Acid pKa
15.608049
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.6290534
LogD (pH = 7.4)
3.6290562
Log P
3.6290562
Molar Refractivity
80.024
Polarizability
29.605263
Polar Surface Area
68.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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