Molecule

ID:1878

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀N₂O₄S
Molecular Mass
372.4381
Exact Mass
372.11437813
Charge
0
InChI
InChI=1S/C19H20N2O4S/c1-20-17-8-7-15(9-16(17)13-26(20,23)24)18-11-21(19(22)12-25-18)10-14-5-3-2-4-6-14/h2-9,18H,10-13H2,1H3/t18-/m1/s1
InChIKey
CIUMOGWIMXNXSQ-GOSISDBHSA-N
Canonic Smiles
O=C1CO[C@H](CN1Cc1ccccc1)c1ccc2c(c1)CS(=O)(=O)N2C
Isomeric Smiles
c12c(cc(cc2)[C@H]2CN(Cc3ccccc3)C(=O)CO2)CS(=O)(=O)N1C
Calculated Properties
JChem
Acid pKa
12.8587475
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0803623
LogD (pH = 7.4)
1.0803609
Log P
1.0803624
Molar Refractivity
97.8974
Polarizability
38.566845
Polar Surface Area
66.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.58
LOG S
-3.62
Solubility (Water)
8.92e-02 g/l
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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