Molecule
ID:73482
General Information
Molecular Formula
C₁₈H₁₉NO₅S
Molecular Mass
361.41216
Exact Mass
361.09839371
Charge
0
InChI
InChI=1S/C18H19NO5S/c1-12-6-8-14(9-7-12)25(20,21)18(19-2)13-10-15(22-3)17(24-5)16(11-13)23-4/h6-11,18H,1,3-5H3
InChIKey
WNPVZANXRCPJPW-UHFFFAOYSA-N
Canonic Smiles
[C-]#[N+]C(S(=O)(=O)c1ccc(cc1)C)c1cc(OC)c(c(c1)OC)OC
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)C(c1cc(c(c(c1)OC)OC)OC)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
13.862653
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.0020527
LogD (pH = 7.4)
1.0020525
Log P
1.0020527
Molar Refractivity
103.2296
Polarizability
37.39907
Polar Surface Area
66.19
Rotatable Bonds
6
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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