Molecule

ID:2859

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇N₂O₈P
Molecular Mass
418.378641
Exact Mass
418.15050246
Charge
0
InChI
InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m1/s1
InChIKey
YXEXNGWPUWJMIT-LLVKDONJSA-N
Canonic Smiles
OC(=O)CCCCCC(=O)[C@H](NCc1c(cnc(c1O)C)COP(=O)(O)O)C
Isomeric Smiles
C[C@@H](NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)CCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
1.7373397
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-1.7297488
LogD (pH = 7.4)
-4.2687
Log P
-0.7541523
Molar Refractivity
100.2362
Polarizability
39.259502
Polar Surface Area
166.28
Rotatable Bonds
13
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.01
LOG S
-3.24
Solubility (Water)
2.39e-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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