Molecule

ID:92577

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₅O₆P
Molecular Mass
305.184541
Exact Mass
305.05251976
Charge
0
InChI
InChI=1S/C8H12N5O6P/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-18-1-2-19-20(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChIKey
KUOAJOVOKFATQE-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c(=O)c2c(n1)n(COCCOP(=O)(O)O)cn2
Isomeric Smiles
n1cn(c2c1c(=O)[nH]c(n2)N)COCCOP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.043357
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.0928564
LogD (pH = 7.4)
-5.2152634
Log P
-1.7778567
Molar Refractivity
65.9397
Polarizability
24.575579
Polar Surface Area
161.29
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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