Molecule

ID:73085

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₃NaO₃S
Molecular Mass
367.39789
Exact Mass
367.09665673
Charge
0
InChI
InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1
InChIKey
RYXPMWYHEBGTRV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(n2[Na])S(=O)Cc1ncc(c(c1C)OC)C
Isomeric Smiles
c1(ccc2c(c1)nc(n2[Na])S(=O)Cc1ncc(c(c1C)OC)C)OC
Calculated Properties
JChem
Acid pKa
17.020626
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.37600845
LogD (pH = 7.4)
0.44819438
Log P
0.4492
Molar Refractivity
94.273
Polarizability
39.000565
Polar Surface Area
66.24
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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