Molecule

ID:53299

General Information
Structure
Molecular Formula
C₁₄H₁₅NO₅
Molecular Mass
277.2726
Exact Mass
277.09502259
Charge
0
InChI
InChI=1S/C14H15NO5/c1-2-4-14(19)9-6-10-11(16)3-5-15(10)12(17)8(9)7-20-13(14)18/h6,19H,2-5,7H2,1H3/t14-/m0/s1
InChIKey
FWOMFOICWXBJSB-AWEZNQCLSA-N
Canonic Smiles
CCC[C@@]1(O)C(=O)OCc2c1cc1C(=O)CCn1c2=O
Isomeric Smiles
c12n(c(=O)c3c(c1)[C@@](C(=O)OC3)(O)CCC)CCC2=O
Calculated Properties
JChem
Acid pKa
11.7002945
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.032231413
LogD (pH = 7.4)
-0.032252867
Log P
-0.032231137
Molar Refractivity
70.3032
Polarizability
26.621742
Polar Surface Area
83.91
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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