Molecule

ID:38901

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₇S
Molecular Mass
391.39508
Exact Mass
391.07257289
Charge
0
InChI
InChI=1S/C18H17NO7S/c20-17(21)16(10-27(23,24)25)19-18(22)26-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,19,22)(H,20,21)(H,23,24,25)/t16-/m0/s1
InChIKey
BUTKUPGRCQCTTA-INIZCTEOSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CS(=O)(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CS(=O)(=O)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
-1.1506286
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.8590155
LogD (pH = 7.4)
-4.0956006
Log P
1.7087998
Molar Refractivity
94.5148
Polarizability
38.67986
Polar Surface Area
130.0
Rotatable Bonds
7
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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