Molecule

ID:67123

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₅O₂
Molecular Mass
279.33814
Exact Mass
279.16952494
Charge
0
InChI
InChI=1S/C13H21N5O2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-10(14)15-4-5-16-11/h4-5H,6-9H2,1-3H3,(H2,14,15)
InChIKey
TVVMFRXXKIFECN-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1nccnc1N)OC(C)(C)C
Isomeric Smiles
c1(c(nccn1)N1CCN(CC1)C(=O)OC(C)(C)C)N
Calculated Properties
JChem
Acid pKa
19.798271
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7524613
LogD (pH = 7.4)
0.7531893
Log P
0.7531986
Molar Refractivity
77.2507
Polarizability
28.608429
Polar Surface Area
84.58
Rotatable Bonds
3
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
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References
Bioactivity
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