Molecule

ID:41990

General Information
Structure
Molecular Formula
C₁₇H₂₁NO₆
Molecular Mass
335.35174
Exact Mass
335.1368874
Charge
0
InChI
InChI=1S/C17H21NO6/c19-16(20)10-13(12-1-2-14-15(9-12)22-11-21-14)18-5-3-17(4-6-18)23-7-8-24-17/h1-2,9,13H,3-8,10-11H2,(H,19,20)
InChIKey
BFIDUHPIMJZCRB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc2c(c1)OCO2)N1CCC2(CC1)OCCO2
Isomeric Smiles
C12(CCN(C(CC(=O)O)c3cc4c(OCO4)cc3)CC1)OCCO2
Calculated Properties
JChem
Acid pKa
3.0564606
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.75333357
LogD (pH = 7.4)
-0.775393
Log P
-0.75311416
Molar Refractivity
82.7196
Polarizability
33.254646
Polar Surface Area
77.46
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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