Molecule

ID:10107

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₄N₂O₇
Molecular Mass
452.45656
Exact Mass
452.15835112
Charge
0
InChI
InChI=1S/2C12H9NO2.3H2O/c2*14-7-9(8-15)10-5-6-13-12-4-2-1-3-11(10)12;;;/h2*1-9H;3*1H2
InChIKey
HGDDGVKYQNOJAA-UHFFFAOYSA-N
Canonic Smiles
O=CC(c1ccnc2c1cccc2)C=O.O=CC(c1ccnc2c1cccc2)C=O.O.O.O
Isomeric Smiles
c1ccc2c(c1)c(ccn2)C(C=O)C=O.c1ccc2c(c1)c(ccn2)C(C=O)C=O.O.O.O
Calculated Properties
JChem
Acid pKa
-4.7912025
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.2565074
LogD (pH = 7.4)
-2.017355
Log P
1.1860951
Molar Refractivity
55.7278
Polarizability
22.61792
Polar Surface Area
47.03
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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