Molecule

ID:50069

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁ClN₄O₂
Molecular Mass
300.78444
Exact Mass
300.13530361
Charge
0
InChI
InChI=1S/C13H20N4O2.ClH/c18-13(15-7-9-2-5-19-6-3-9)12-10-8-14-4-1-11(10)16-17-12;/h9,14H,1-8H2,(H,15,18)(H,16,17);1H
InChIKey
WEYLZQWOYHUASO-UHFFFAOYSA-N
Canonic Smiles
O=C(c1n[nH]c2c1CNCC2)NCC1CCOCC1.Cl
Isomeric Smiles
c1(c2c([nH]n1)CCNC2)C(=O)NCC1CCOCC1.Cl
Calculated Properties
JChem
Acid pKa
11.875243
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.2561848
LogD (pH = 7.4)
-1.5479782
Log P
-0.5510797
Molar Refractivity
73.1875
Polarizability
27.26718
Polar Surface Area
79.04
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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