Molecule

ID:62311

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉Cl₂N₃O
Molecular Mass
280.19406
Exact Mass
279.0905176
Charge
0
InChI
InChI=1S/C11H17N3O.2ClH/c1-8-13-9(7-10(15)14-8)11(2)3-5-12-6-4-11;;/h7,12H,3-6H2,1-2H3,(H,13,14,15);2*1H
InChIKey
VXYUORCBUNUVHV-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(C)nc(c1)C1(C)CCNCC1.Cl.Cl
Isomeric Smiles
n1c(cc(nc1C)C1(CCNCC1)C)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.424647
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6221145
LogD (pH = 7.4)
-0.73982805
Log P
1.7085189
Molar Refractivity
59.1652
Polarizability
22.678051
Polar Surface Area
58.04
Rotatable Bonds
1
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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