Molecule

ID:107406

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₇P₂
Molecular Mass
362.212162
Exact Mass
362.04327412
Charge
0
InChI
InChI=1S/C12H12N2.H4O7P2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;1-8(2,3)7-9(4,5)6/h1-8H,13-14H2;(H2,1,2,3)(H2,4,5,6)
InChIKey
CVTKEEQVKUIVCM-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(OP(=O)(O)O)O.Nc1ccc(cc1)c1ccc(cc1)N
Isomeric Smiles
Nc1ccc(cc1)c1ccc(N)cc1.OP(=O)(O)OP(=O)(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8946791
LogD (pH = 7.4)
1.9617064
Log P
1.9626193
Molar Refractivity
60.595
Polarizability
23.672102
Polar Surface Area
52.04
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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