Molecule

ID:60009

General Information
Structure
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c1-17-9-4-7(5-10(18-2)11(9)19-3)12-14-8(6-20-12)13(15)16/h4-5,8,12,14H,6H2,1-3H3,(H,15,16)/t8-,12?/m1/s1
InChIKey
LZYQCYSHBONTGC-SZSXPDSJSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C1SC[C@@H](N1)C(=O)O
Isomeric Smiles
N1[C@@H](C(=O)O)CSC1c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
2.3431473
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.1009241
LogD (pH = 7.4)
-1.8857421
Log P
-1.0588458
Molar Refractivity
74.661
Polarizability
29.691084
Polar Surface Area
77.02
Rotatable Bonds
5
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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