Molecule

ID:26637

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₂S
Molecular Mass
316.4179
Exact Mass
316.12454889
Charge
0
InChI
InChI=1S/C17H20N2O2S/c1-21-13-9-6-5-8-12(13)19-17(20)15-11-7-3-2-4-10-14(11)22-16(15)18/h5-6,8-9H,2-4,7,10,18H2,1H3,(H,19,20)
InChIKey
MIPUPSJJIYTWGH-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)c1c(N)sc2c1CCCCC2
Isomeric Smiles
c1(c(sc2c1CCCCC2)N)C(=O)Nc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
10.999307
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7042294
LogD (pH = 7.4)
4.7041297
Log P
4.7042336
Molar Refractivity
91.0421
Polarizability
33.57671
Polar Surface Area
64.35
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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