Molecule

ID:2944

General Information
Structure
Molecular Formula
C₁₇H₂₁N₄O₉P
Molecular Mass
456.343801
Exact Mass
456.1046149
Charge
0
InChI
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12-,14-/m1/s1
InChIKey
FVTCRASFADXXNN-YRGRVCCFSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c(n1)n(C[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O)c1c(n2)cc(c(c1)C)C
Isomeric Smiles
Cc1cc2c(cc1C)n(C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O)c1nc(=O)[nH]c(=O)c1n2
Calculated Properties
JChem
Acid pKa
1.5655322
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-3.4562092
LogD (pH = 7.4)
-4.8923903
Log P
-1.1982645
Molar Refractivity
107.1413
Polarizability
39.99848
Polar Surface Area
201.58
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.78
LOG S
-2.83
Solubility (Water)
6.68e-01 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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