Molecule

ID:103934

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₂O₅
Molecular Mass
306.31382
Exact Mass
306.12157169
Charge
0
InChI
InChI=1S/C11H14N2O.C4H4O4/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11;5-3(6)1-2-4(7)8/h2-3,5-7,13-14H,4,12H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKey
YQNHFSXRABPJLP-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1c[nH]c2c1cc(O)cc2)N.OC(=O)/C=C/C(=O)O
Isomeric Smiles
CC(N)Cc1c[nH]c2c1cc(O)cc2.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
9.382781
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-1.4135878
LogD (pH = 7.4)
-0.75962526
Log P
0.84471613
Molar Refractivity
56.7726
Polarizability
23.149395
Polar Surface Area
62.04
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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