Molecule

ID:2392

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₃O₁₃P
Molecular Mass
459.299841
Exact Mass
459.08902441
Charge
0
InChI
InChI=1S/C13H22N3O13P/c17-5-16(24)6(10(20)21)2-1-3-15-11(22)13(14-12(15)23)9(19)8(18)7(29-13)4-28-30(25,26)27/h6-9,17-19,24H,1-5H2,(H,14,23)(H,20,21)(H2,25,26,27)/t6-,7-,8-,9+,13+/m0/s1
InChIKey
MAXSFYCTFIBEAR-MHHWUYOGSA-N
Canonic Smiles
OCN([C@H](C(=O)O)CCCN1C(=O)N[C@@]2(C1=O)O[C@H]([C@@H]([C@H]2O)O)COP(=O)(O)O)O
Isomeric Smiles
OCN(O)[C@@H](CCCN1C(=O)N[C@]2(O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)C1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.2204844
H Acceptors
13
H Donor
8
LogD (pH = 5.5)
-8.436863
LogD (pH = 7.4)
-12.134033
Log P
-3.6540425
Molar Refractivity
89.7038
Polarizability
36.66173
Polar Surface Area
246.86
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.24
LOG S
-1.66
Solubility (Water)
1.00e+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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