Molecule

ID:5316

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅NO₅
Molecular Mass
419.4697
Exact Mass
419.17327291
Charge
0
InChI
InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1
InChIKey
WMUIIGVAWPWQAW-DEOSSOPVSA-N
Canonic Smiles
CCO[C@H](C(=O)O)Cc1ccc(cc1)OCCN1c2ccccc2Oc2c1cccc2
Isomeric Smiles
OC(=O)[C@@H](OCC)Cc1ccc(OCCN2c3c(Oc4c2cccc4)cccc3)cc1
Calculated Properties
JChem
Acid pKa
3.7296715
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.2489846
LogD (pH = 7.4)
1.7258493
Log P
5.019124
Molar Refractivity
117.0765
Polarizability
45.424976
Polar Surface Area
68.23
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.77
LOG S
-4.63
Solubility (Water)
9.85e-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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