Molecule

ID:2643

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₄
Molecular Mass
280.27984
Exact Mass
280.11715501
Charge
0
InChI
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8+,9+,10-,12+/m0/s1
InChIKey
XJZDIUOABWMPLZ-DLOONRPBSA-N
Canonic Smiles
C[C@@H]([C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc2c1ncnc2C)O
Isomeric Smiles
C[C@H](O)[C@@H]1O[C@H]([C@H](O)[C@H]1O)n1cnc2c1ncnc2C
Calculated Properties
JChem
Acid pKa
12.449652
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-1.3436203
LogD (pH = 7.4)
-1.3090156
Log P
-1.3085502
Molar Refractivity
67.192
Polarizability
26.950249
Polar Surface Area
113.52
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.34
LOG S
-1.51
Solubility (Water)
8.73e+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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