Molecule

ID:2362

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁NO₈
Molecular Mass
357.27114
Exact Mass
357.04846632
Charge
0
InChI
InChI=1S/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)
InChIKey
UCLGCTLOEZZSLA-UHFFFAOYSA-N
Canonic Smiles
COc1c(O)ccc2c1cc([N+](=O)[O-])c1c2c2OCOc2cc1C(=O)O
Isomeric Smiles
c1(cc2c(c3c1c(cc1c3ccc(c1OC)O)[N+](=O)[O-])OCO2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3241537
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
0.55182886
LogD (pH = 7.4)
-0.71110284
Log P
2.7117634
Molar Refractivity
87.7503
Polarizability
35.17982
Polar Surface Area
131.04
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.53
LOG S
-3.68
Solubility (Water)
7.47e-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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