Molecule

ID:43043

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-15-8-3-7(4-9(5-8)16-2)10-6-11(12)14-13-10/h3-6H,1-2H3,(H3,12,13,14)
InChIKey
HXHHGVVGHUJKMH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)c1cc([nH]n1)N
Isomeric Smiles
c1c(n[nH]c1N)c1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
14.204978
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2516978
LogD (pH = 7.4)
1.2554796
Log P
1.255528
Molar Refractivity
61.3897
Polarizability
24.251541
Polar Surface Area
73.16
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
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Molecule Details
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References
Bioactivity
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