Molecule

ID:3217

General Information
Structure
Molecular Formula
C₁₂H₁₈N₄O₃
Molecular Mass
266.29632
Exact Mass
266.13789046
Charge
0
InChI
InChI=1S/C12H18N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-11,13,17-18H,2-5H2,(H,14,15,19)/t8-,9+,10+,11-/m1/s1
InChIKey
WFVGWLHAOKEIOJ-VPOLOUISSA-N
Canonic Smiles
OC[C@H]1CN(C[C@@H]1O)CC1=CN[C@@H]2[C@H]1N=CNC2=O
Isomeric Smiles
OC[C@H]1CN(C[C@@H]1O)CC1=CN[C@@H]2[C@H]1N=CNC2=O
Calculated Properties
JChem
Acid pKa
13.057971
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-5.960299
LogD (pH = 7.4)
-3.7868404
Log P
-2.8831162
Molar Refractivity
67.5817
Polarizability
26.322924
Polar Surface Area
97.19
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.35
LOG S
-1.75
Solubility (Water)
4.78e+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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