Molecule

ID:43911

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c15-7-1-4-13-11(16)9-2-3-10-12-5-6-14(10)8-9/h2-3,5-6,8,15H,1,4,7H2,(H,13,16)
InChIKey
LIOKVVXWTRIIOJ-UHFFFAOYSA-N
Canonic Smiles
OCCCNC(=O)c1ccc2n(c1)ccn2
Isomeric Smiles
c1(cn2c(ncc2)cc1)C(=O)NCCCO
Calculated Properties
JChem
Acid pKa
14.267752
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.4289383
LogD (pH = 7.4)
-0.82123107
Log P
-0.7962765
Molar Refractivity
61.0692
Polarizability
22.292515
Polar Surface Area
66.63
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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