Molecule

ID:132118

General Information
Structure
MolImage
Molecular Formula
C₃₀H₆₈N₄O₁₃P₂
Molecular Mass
754.827442
Exact Mass
754.42581152
Charge
0
InChI
InChI=1S/4C6H13N.C6H14O12P2.H2O/c4*7-6-4-2-1-3-5-6;7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15;/h4*6H,1-5,7H2;2-9H,1H2,(H2,10,11,12)(H2,13,14,15);1H2/t;;;;2-,3-,4+,5-,6-;/m....1./s1
InChIKey
DMUBREKUECBHKK-KMWDTYPGSA-N
Canonic Smiles
O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.NC1CCCCC1.O
Isomeric Smiles
C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C1CCC(CC1)N.C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O.O
Calculated Properties
JChem
Acid pKa
0.88676584
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-8.068952
LogD (pH = 7.4)
-10.269987
Log P
-3.1796713
Molar Refractivity
57.6692
Polarizability
24.468803
Polar Surface Area
203.44
Rotatable Bonds
5
Lipinski's Rule of Five
false
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
References
Bioactivity
Navigation