Molecule

ID:13839

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₄
Molecular Mass
285.2946
Exact Mass
285.10010797
Charge
0
InChI
InChI=1S/C16H15NO4/c18-15(10-11-16(19)20)17-12-6-8-14(9-7-12)21-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,17,18)(H,19,20)
InChIKey
OZZUFAXFPXXPPS-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)Oc1ccccc1)CCC(=O)O
Isomeric Smiles
c1(Oc2ccccc2)ccc(cc1)NC(=O)CCC(=O)O
Calculated Properties
Provided by Enamine
CLogP
3.04
H Donor
2
Polar Surface Area
75.63
Rotatable Bonds
6
JChem
Log P
2.54
LogD (pH = 7.4)
-0.74
LogD (pH = 5.5)
0.81
Rotatable Bonds
6
H Donor
2
H Acceptors
3
Polar Surface Area
75.63
Molar Refractivity
78
Polarizability
29.43
Acid pKa
3.78
Lipinski's Rule of Five
true
LOG S
-3.30
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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