Molecule
ID:35145
General Information
Molecular Formula
C₁₇H₁₇NO₄
Molecular Mass
299.32118
Exact Mass
299.11575803
Charge
0
InChI
InChI=1S/C17H17NO4/c19-15-13-7-6-12(17(21)22)10-14(13)16(20)18(15)9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,21,22)
InChIKey
ZJWHYONKHNUCIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)C(=O)N(C2=O)CCC1=CCCCC1
Isomeric Smiles
N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)CCC1=CCCCC1
Calculated Properties
JChem
Acid pKa
3.547906
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.70442694
LogD (pH = 7.4)
-0.71051687
Log P
2.6500008
Molar Refractivity
82.7407
Polarizability
30.255297
Polar Surface Area
74.68
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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