Molecule

ID:1838

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₄O₇P
Molecular Mass
346.233161
Exact Mass
346.06783547
Charge
0
InChI
InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7-,9-,10-/m0/s1
InChIKey
VJTAXXUIRYOXBT-YNAXYJCJSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](N[C@H]1c1c[nH]c2c1nc[nH]c2=O)COP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](COP(=O)(O)O)N[C@H]([C@@H]1O)c1c[nH]c2c(=O)[nH]cnc12
Calculated Properties
JChem
Acid pKa
1.501164
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.4585547
LogD (pH = 7.4)
-5.4103136
Log P
-4.4209604
Molar Refractivity
72.3842
Polarizability
30.336346
Polar Surface Area
177.89
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.61
LOG S
-1.93
Solubility (Water)
4.08e+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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