Molecule

ID:3016

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈N₂O₈P₂
Molecular Mass
356.206042
Exact Mass
356.05383881
Charge
0
InChI
InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m0/s1
InChIKey
WHDCJKAOZPBUAY-ZETCQYMHSA-N
Canonic Smiles
Oc1c(C)ncc(c1CN[C@@H](P(=O)(O)O)C)COP(=O)(O)O
Isomeric Smiles
C[C@@H](NCc1c(O)c(C)ncc1COP(=O)(O)O)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
-0.5967369
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-5.331352
LogD (pH = 7.4)
-6.796692
Log P
-4.8599567
Molar Refractivity
76.7359
Polarizability
30.178606
Polar Surface Area
169.44
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.7
LOG S
-1.95
Solubility (Water)
3.98e+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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