Molecule

ID:6356

General Information
Structure
Molecular Formula
C₂₁H₂₁NO₅
Molecular Mass
367.39514
Exact Mass
367.14197278
Charge
0
InChI
InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
InChIKey
GARHCDOTUULBOQ-PKNBQFBNSA-N
Canonic Smiles
CC(=O)Oc1cc(/C=C/C(=O)NCCc2ccccc2)ccc1OC(=O)C
Isomeric Smiles
c1ccc(CCNC(=O)/C=C/c2cc(OC(=O)C)c(OC(=O)C)cc2)cc1
Calculated Properties
JChem
Acid pKa
15.167454
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7804537
LogD (pH = 7.4)
2.7804756
Log P
2.780476
Molar Refractivity
101.4112
Polarizability
39.02753
Polar Surface Area
81.7
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.53
LOG S
-5.71
Solubility (Water)
7.17e-04 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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