Molecule

ID:2072

General Information
Structure
Molecular Formula
C₁₃H₁₈N₂O₁₀P₂
Molecular Mass
424.236942
Exact Mass
424.04366805
Charge
0
InChI
InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11-
InChIKey
VKWJKURKEYQKKW-QDWZKYKZSA-N
Canonic Smiles
OC(=O)/C(=N\Cc1c(cnc(c1O)C)COP(=O)(O)O)/C=C/CP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(C/N=C(/C=C/CP(=O)(O)O)\C(=O)O)c1O
Calculated Properties
JChem
Acid pKa
1.6018313
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-7.2745266
LogD (pH = 7.4)
-9.390161
Log P
-3.2567573
Molar Refractivity
92.7968
Polarizability
35.313904
Polar Surface Area
207.07
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.6
LOG S
-2.45
Solubility (Water)
1.52e+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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