Molecule

ID:26636

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₂S
Molecular Mass
316.4179
Exact Mass
316.12454889
Charge
0
InChI
InChI=1S/C17H20N2O2S/c1-21-12-7-5-6-11(10-12)19-17(20)15-13-8-3-2-4-9-14(13)22-16(15)18/h5-7,10H,2-4,8-9,18H2,1H3,(H,19,20)
InChIKey
HPNIFAPXQWNIIY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)c1c(N)sc2c1CCCCC2
Isomeric Smiles
c1(c(sc2c1CCCCC2)N)C(=O)Nc1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
11.422218
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.7042303
LogD (pH = 7.4)
4.7041945
Log P
4.7042336
Molar Refractivity
91.0421
Polarizability
33.575413
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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