Molecule

ID:2637

General Information
Structure
MolImage
Molecular Formula
C₁₀H₂₁N₂O₇P
Molecular Mass
312.256701
Exact Mass
312.10863765
Charge
0
InChI
InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1
InChIKey
UJJZZEABROBUCE-JGVFFNPUSA-N
Canonic Smiles
OC(=O)CCCCC[C@H]([C@@H](N)C)NC(=O)OP(=O)(O)O
Isomeric Smiles
C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.093273
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.355836
LogD (pH = 7.4)
-5.289033
Log P
-1.0098431
Molar Refractivity
68.7576
Polarizability
27.602024
Polar Surface Area
159.18
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.66
LOG S
-2.45
Solubility (Water)
1.12e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation