Molecule

ID:37745

General Information
Structure
Molecular Formula
C₁₇H₂₄N₂O₅
Molecular Mass
336.38286
Exact Mass
336.16852188
Charge
0
InChI
InChI=1S/C17H24N2O5/c1-4-24-17(23)14-10(2)15(18-11(14)3)16(22)19-7-5-12(6-8-19)9-13(20)21/h12,18H,4-9H2,1-3H3,(H,20,21)
InChIKey
VAXZZRPJIAZVHL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC(CC1)CC(=O)O
Isomeric Smiles
[nH]1c(c(c(c1C)C(=O)OCC)C)C(=O)N1CCC(CC1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.9496744
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.048190344
LogD (pH = 7.4)
-1.5812256
Log P
1.6061032
Molar Refractivity
89.4879
Polarizability
33.440346
Polar Surface Area
99.7
Rotatable Bonds
6
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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