Molecule

ID:125568

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₂S
Molecular Mass
315.42984
Exact Mass
315.12929992
Charge
0
InChI
InChI=1S/C18H21NO2S/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14/h6-8,14,18-21H,2-5,9H2,1H3
InChIKey
REHAKLRYABHSQJ-UHFFFAOYSA-N
Canonic Smiles
CCCc1sc2c(c1)C1C(NC2)CCc2c1cc(O)c(c2)O
Isomeric Smiles
Oc1cc2c(cc1O)CCC1C2c2cc(CCC)sc2CN1
Calculated Properties
JChem
Acid pKa
6.882852
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
2.0089397
LogD (pH = 7.4)
3.2222536
Log P
3.3129978
Molar Refractivity
89.796
Polarizability
34.33708
Polar Surface Area
52.49
Rotatable Bonds
2
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
References
Bioactivity
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