Molecule

ID:62022

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₆O
Molecular Mass
274.32162
Exact Mass
274.15420923
Charge
0
InChI
InChI=1S/C13H18N6O/c1-9(20)18-6-2-10(8-18)11-12-13(16-5-4-15-12)19(17-11)7-3-14/h4-5,10H,2-3,6-8,14H2,1H3
InChIKey
XUQARIJCPHURQK-UHFFFAOYSA-N
Canonic Smiles
NCCn1nc(c2c1nccn2)C1CCN(C1)C(=O)C
Isomeric Smiles
n1c(c2c(n1CCN)nccn2)C1CN(C(=O)C)CC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-4.5027423
LogD (pH = 7.4)
-3.6743743
Log P
-1.5028034
Molar Refractivity
84.3397
Polarizability
28.870337
Polar Surface Area
89.93
Rotatable Bonds
3
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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