Molecule

ID:118623

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇NO₄
Molecular Mass
287.31048
Exact Mass
287.11575803
Charge
0
InChI
InChI=1S/C16H17NO4/c18-14-12-6-11(16(20)21)7-13(14)9-17(8-12)15(19)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,20,21)
InChIKey
ZAWINDVRSFIRNV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)N1CC2CC(CC(C1)C2=O)C(=O)O
Isomeric Smiles
N1(C(=O)c2ccccc2)CC2C(=O)C(C1)CC(C(=O)O)C2
Calculated Properties
JChem
Acid pKa
3.9369102
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.026450941
LogD (pH = 7.4)
-1.6504095
Log P
1.5437614
Molar Refractivity
75.5929
Polarizability
28.90955
Polar Surface Area
74.68
Rotatable Bonds
2
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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