Molecule

ID:3880

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅NO₄
Molecular Mass
403.4703
Exact Mass
403.17835829
Charge
0
InChI
InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
InChIKey
WUZIMDSVRIBNNI-DEOSSOPVSA-N
Canonic Smiles
CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCn1c2ccccc2c2c1cccc2
Isomeric Smiles
c1cc2c(cc1)n(c1c2cccc1)CCOc1ccc(cc1)C[C@@H](C(=O)O)OCC
Calculated Properties
JChem
Acid pKa
3.7295263
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.399517
LogD (pH = 7.4)
1.8764611
Log P
5.169797
Molar Refractivity
115.8217
Polarizability
47.35804
Polar Surface Area
60.69
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.3
LOG S
-5.34
Solubility (Water)
1.85e-03 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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