Molecule

ID:66517

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇NO₄
Molecular Mass
311.33188
Exact Mass
311.11575803
Charge
0
InChI
InChI=1S/C18H17NO4/c20-17(21)16-15-9-5-4-8-14(15)10-11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)/t16-/m1/s1
InChIKey
ACQYZSFXPXXIHL-MRXNPFEDSA-N
Canonic Smiles
O=C(N1CCc2c([C@@H]1C(=O)O)cccc2)OCc1ccccc1
Isomeric Smiles
[C@H]1(N(CCc2ccccc12)C(=O)OCc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7061133
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4222286
LogD (pH = 7.4)
-0.0878709
Log P
3.2151294
Molar Refractivity
84.2476
Polarizability
32.65228
Polar Surface Area
66.84
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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