Molecule

ID:121122

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₄O₂
Molecular Mass
266.33938
Exact Mass
266.17427596
Charge
0
InChI
InChI=1S/C13H22N4O2/c1-12(2,3)10-4-6-13(7-5-10,8-11(18)19)17-9-14-15-16-17/h9-10H,4-8H2,1-3H3,(H,18,19)/t10?,13-
InChIKey
NUMIKWGNCAMJLR-QRSXVCKOSA-N
Canonic Smiles
OC(=O)C[C@@]1(CCC(CC1)C(C)(C)C)n1cnnn1
Isomeric Smiles
n1(nnnc1)[C@]1(CC(=O)O)CCC(C(C)(C)C)CC1
Calculated Properties
JChem
Acid pKa
4.3056116
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.89010596
LogD (pH = 7.4)
-0.8495015
Log P
2.109401
Molar Refractivity
83.3957
Polarizability
27.322065
Polar Surface Area
80.9
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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