Molecule

ID:53574

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀N₂O₇
Molecular Mass
318.2384
Exact Mass
318.04880067
Charge
0
InChI
InChI=1S/C14H10N2O7/c1-22-14(17)10-4-2-3-5-12(10)23-13-7-6-9(15(18)19)8-11(13)16(20)21/h2-8H,1H3
InChIKey
CFFXFKKFYBSBEJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1([N+](=O)[O-])cc([N+](=O)[O-])ccc1Oc1c(C(=O)OC)cccc1
Calculated Properties
JChem
Acid pKa
19.655645
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
3.3569784
LogD (pH = 7.4)
3.3569784
Log P
3.3569784
Molar Refractivity
78.9735
Polarizability
28.979605
Polar Surface Area
127.17
Rotatable Bonds
6
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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