Molecule

ID:2191

General Information
Structure
Molecular Formula
C₂₃H₁₉N₂O₅S
Molecular Mass
435.47236
Exact Mass
435.10146772
Charge
0
InChI
InChI=1S/C23H19N2O5S/c1-2-25-31-12-24-13-3-6-16(19(9-13)23(28)29)22-17-7-4-14(26)10-20(17)30-21-11-15(27)5-8-18(21)22/h3-12,25-27H,2H2,1H3,(H,28,29)/b24-13+
InChIKey
OGPGXHCVHUKIGS-ZMOGYAJESA-N
Canonic Smiles
CCN/[S]=C/N=C/1\C=C/C(=C\2/c3ccc(cc3Oc3c2ccc(c3)O)O)/C(=C1)C(=O)O
Isomeric Smiles
CCN/[S]=C/N=C/1\C=C/C(=C/2\c3ccc(O)cc3Oc3cc(O)ccc23)/C(=C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6772335
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
2.904401
LogD (pH = 7.4)
1.3061198
Log P
4.7284
Molar Refractivity
139.7992
Polarizability
45.689407
Polar Surface Area
111.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.79
LOG S
-4.15
Solubility (Water)
3.08e-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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