Molecule

ID:56147

General Information
Structure
Molecular Formula
C₁₅H₁₉NO₄
Molecular Mass
277.31566
Exact Mass
277.13140809
Charge
0
InChI
InChI=1S/C15H19NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-2,9-12H,3-8H2,(H,19,20)
InChIKey
QEMCDXMBBXVOBM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCC(CC1)N1C(=O)C2C(C1=O)CC=CC2
Isomeric Smiles
C1C2C(=O)N(C(=O)C2CC=C1)C1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.2028923
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.08573318
LogD (pH = 7.4)
-1.6298046
Log P
1.4016819
Molar Refractivity
72.0976
Polarizability
27.78649
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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