Molecule

ID:2480

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇N₂O₄P
Molecular Mass
250.147341
Exact Mass
250.01434334
Charge
0
InChI
InChI=1S/C10H7N2O4P/c11-6-8-5-4-7-2-1-3-9(10(7)12-8)16-17(13,14)15/h1-5H,(H2,13,14,15)
InChIKey
NQLPTOOPFMPCHQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(n1)c(ccc2)OP(=O)(O)O
Isomeric Smiles
c1cc2c(c(c1)OP(=O)(O)O)nc(cc2)C#N
Calculated Properties
JChem
Acid pKa
1.7246331
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.97090936
LogD (pH = 7.4)
-1.7359533
Log P
1.4154165
Molar Refractivity
58.1827
Polarizability
23.67942
Polar Surface Area
103.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.65
LOG S
-2.66
Solubility (Water)
5.52e-01 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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