Molecule

ID:3306

General Information
Structure
MolImage
Molecular Formula
C₆H₉ClN₂O₆P₂
Molecular Mass
302.545982
Exact Mass
301.96243696
Charge
0
InChI
InChI=1S/C6H9ClN2O6P2/c7-4-1-2-5(8-3-4)9-6(16(10,11)12)17(13,14)15/h1-3,6H,(H,8,9)(H2,10,11,12)(H2,13,14,15)
InChIKey
BNMYZGAZFGNKTH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nc1)NC(P(=O)(O)O)P(=O)(O)O
Isomeric Smiles
OP(=O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.86949193
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-4.6061854
LogD (pH = 7.4)
-4.8004193
Log P
-2.0178535
Molar Refractivity
60.6748
Polarizability
23.25233
Polar Surface Area
139.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.06
LOG S
-1.7
Solubility (Water)
6.05e+00 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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