Molecule

ID:131728

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₉N₂O₈P
Molecular Mass
442.484621
Exact Mass
442.24440285
Charge
0
InChI
InChI=1S/2C6H13N.C6H13O8P/c2*7-6-4-2-1-3-5-6;1-2-3(7)4(8)5(9)6(13-2)14-15(10,11)12/h2*6H,1-5,7H2;2-9H,1H3,(H2,10,11,12)/t;;2-,3+,4+,5-,6-/m..0/s1
InChIKey
FQMPFZHILABVMA-ZXNJZJEFSA-N
Canonic Smiles
O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OP(=O)(O)O)O)O)O.C1CCC(CC1)N.C1CCC(CC1)N
Calculated Properties
JChem
Acid pKa
1.155714
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.4564795
LogD (pH = 7.4)
-5.567194
Log P
-2.0091953
Molar Refractivity
45.2526
Polarizability
19.052965
Polar Surface Area
136.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation