Molecule

ID:129149

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁NO₅
Molecular Mass
331.36304
Exact Mass
331.14197278
Charge
0
InChI
InChI=1S/C18H21NO5/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3
InChIKey
LUMAEVHDZXIGEP-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc2c(c1)OCO2)NCC(c1ccc(c(c1)O)O)O
Isomeric Smiles
O1c2ccc(cc2OC1)CC(NCC(O)c1ccc(O)c(O)c1)C
Calculated Properties
JChem
Acid pKa
9.856514
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.82923084
LogD (pH = 7.4)
0.24018542
Log P
1.4816014
Molar Refractivity
88.7836
Polarizability
34.879246
Polar Surface Area
91.18
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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