Molecule

ID:39227

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₄
Molecular Mass
316.3517
Exact Mass
316.14230713
Charge
0
InChI
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKey
FHEPEWKHTOVVAT-CQSZACIVSA-N
Canonic Smiles
OC(=O)[C@H]1Cc2c(CN1C(=O)OC(C)(C)C)[nH]c1c2cccc1
Isomeric Smiles
c1ccc2c(c1)c1c([nH]2)CN([C@H](C1)C(=O)O)C(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.039142
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0914389
LogD (pH = 7.4)
-0.5728113
Log P
2.5633788
Molar Refractivity
84.4046
Polarizability
33.784344
Polar Surface Area
82.63
Rotatable Bonds
3
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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