Molecule

ID:3627

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂N₃O₄P
Molecular Mass
221.150941
Exact Mass
221.05654251
Charge
0
InChI
InChI=1S/C6H12N3O4P/c7-5(3-13-14(10,11)12)1-6-2-8-4-9-6/h2,4-5H,1,3,7H2,(H,8,9)(H2,10,11,12)/t5-/m1/s1
InChIKey
CWNDERHTHMWBSI-RXMQYKEDSA-N
Canonic Smiles
N[C@H](Cc1c[nH]cn1)COP(=O)(O)O
Isomeric Smiles
N[C@@H](COP(=O)(O)O)Cc1c[nH]cn1
Calculated Properties
JChem
Acid pKa
1.5852216
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.2099302
LogD (pH = 7.4)
-3.3312905
Log P
-2.924137
Molar Refractivity
48.4988
Polarizability
19.289219
Polar Surface Area
121.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.73
LOG S
-0.89
Solubility (Water)
2.85e+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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