Molecule

ID:60601

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₂N₆O₂
Molecular Mass
294.35278
Exact Mass
294.18042397
Charge
0
InChI
InChI=1S/C13H22N6O2/c1-13(2,3)21-12(20)19-8-6-18(7-9-19)10-4-5-15-11(16-10)17-14/h4-5H,6-9,14H2,1-3H3,(H,15,16,17)
InChIKey
UCMVCJNBDFDXRP-UHFFFAOYSA-N
Canonic Smiles
NNc1nccc(n1)N1CCN(CC1)C(=O)OC(C)(C)C
Isomeric Smiles
c1nc(nc(c1)N1CCN(CC1)C(=O)OC(C)(C)C)NN
Calculated Properties
JChem
Acid pKa
15.668461
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.1023719
LogD (pH = 7.4)
0.40103057
Log P
1.5699302
Molar Refractivity
82.8676
Polarizability
30.037512
Polar Surface Area
96.61
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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