Molecule

ID:104713

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₇N₅O₉
Molecular Mass
467.51448
Exact Mass
467.25912779
Charge
0
InChI
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2
InChIKey
NLVFBUXFDBBNBW-UHFFFAOYSA-N
Canonic Smiles
NCC1OC(OC2C(N)CC(C(C2O)OC2OC(CO)C(C(C2O)N)O)N)C(CC1O)N
Isomeric Smiles
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O
Calculated Properties
JChem
Acid pKa
12.542545
H Acceptors
14
H Donor
10
LogD (pH = 5.5)
-20.344318
LogD (pH = 7.4)
-13.627587
Log P
-6.4775004
Molar Refractivity
106.6949
Polarizability
45.42405
Polar Surface Area
268.17
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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