Molecule

ID:2562

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₂O₇P
Molecular Mass
332.246341
Exact Mass
332.07733752
Charge
0
InChI
InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChIKey
ZMHRUAWWUAOOQN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CC1)NCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CNC2(CC2)C(=O)O)c1O
Calculated Properties
JChem
Acid pKa
0.97243804
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-5.3495846
LogD (pH = 7.4)
-6.08914
Log P
-4.171063
Molar Refractivity
74.7459
Polarizability
29.329346
Polar Surface Area
149.21
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.95
LOG S
-2.2
Solubility (Water)
2.09e+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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