Molecule

ID:3092

General Information
Structure
Molecular Formula
C₉H₁₄N₂O₁₁P₂
Molecular Mass
388.161782
Exact Mass
388.00728254
Charge
0
InChI
InChI=1S/C9H14N2O11P2/c12-5-3-8(11-2-1-7(13)10-9(11)14)21-6(5)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,18,19)(H,10,13,14)(H2,15,16,17)/t5-,6+,8-/m1/s1
InChIKey
QHWZTVCCBMIIKE-GKROBHDKSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1CO[P@](=O)(OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
O[C@@H]1C[C@@H](O[C@H]1CO[P@@](=O)(O)OP(=O)(O)O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.751748
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-6.4747376
LogD (pH = 7.4)
-7.106148
Log P
-2.0599685
Molar Refractivity
72.8007
Polarizability
29.571127
Polar Surface Area
192.16
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.99
LOG S
-1.68
Solubility (Water)
8.03e+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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