Molecule

ID:34082

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃O₂
Molecular Mass
283.75392
Exact Mass
283.10875451
Charge
0
InChI
InChI=1S/C13H17N3O2.ClH/c1-18-10-2-3-12-11(6-10)9(8-16-12)4-5-15-13(17)7-14;/h2-3,6,8,16H,4-5,7,14H2,1H3,(H,15,17);1H
InChIKey
ZDPHQBGGDPVCTK-UHFFFAOYSA-N
Canonic Smiles
COc1cc2c(CCNC(=O)CN)c[nH]c2cc1.Cl
Isomeric Smiles
[nH]1cc(c2c1ccc(c2)OC)CCNC(=O)CN.Cl
Calculated Properties
JChem
Acid pKa
15.540297
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.2695632
LogD (pH = 7.4)
-0.5864013
Log P
0.22348295
Molar Refractivity
69.6396
Polarizability
28.149323
Polar Surface Area
80.14
Rotatable Bonds
5
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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