Molecule

ID:5926

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅NO₅
Molecular Mass
301.294
Exact Mass
301.09502259
Charge
0
InChI
InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
InChIKey
IRHZCQDCMUWUKV-RAXLEYEMSA-N
Canonic Smiles
CCC/C(=C/c1ccc(o1)c1cccc(c1)C(=O)O)/[N+](=O)[O-]
Isomeric Smiles
CCC/C(=C/c1oc(c2cc(ccc2)C(=O)O)cc1)/[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.946524
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8909483
LogD (pH = 7.4)
0.26289982
Log P
3.4518344
Molar Refractivity
81.6532
Polarizability
31.417229
Polar Surface Area
96.26
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.27
LOG S
-4.19
Solubility (Water)
1.95e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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