Molecule

ID:3876

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₆N₃O₉P
Molecular Mass
411.344701
Exact Mass
411.14066606
Charge
0
InChI
InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11+/m0/s1
InChIKey
BMATWAHJJFXMFA-HBNTYKKESA-N
Canonic Smiles
OC[C@H]([C@@H]([C@H](CNc1nc(O)nc(c1CCCCCP(=O)(O)O)O)O)O)O
Isomeric Smiles
OC[C@@H](O)[C@H](O)[C@@H](O)CNc1nc(O)nc(O)c1CCCCCP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.8142208
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-3.8906279
LogD (pH = 7.4)
-3.959276
Log P
-1.6016134
Molar Refractivity
96.0451
Polarizability
36.33095
Polar Surface Area
216.72
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.85
LOG S
-2.12
Solubility (Water)
3.14e+00 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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