Molecule

ID:62896

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇Cl₂N₃O
Molecular Mass
314.21028
Exact Mass
313.07486754
Charge
0
InChI
InChI=1S/C14H15N3O.2ClH/c1-2-5-11(6-3-1)18-14-10-15-9-13(17-14)12-7-4-8-16-12;;/h1-3,5-6,9-10,12,16H,4,7-8H2;2*1H
InChIKey
MJLFGUYTSFVFTD-UHFFFAOYSA-N
Canonic Smiles
C1CNC(C1)c1cncc(n1)Oc1ccccc1.Cl.Cl
Isomeric Smiles
n1c(C2NCCC2)cncc1Oc1ccccc1.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1484468
LogD (pH = 7.4)
0.32210246
Log P
1.8902202
Molar Refractivity
68.3106
Polarizability
27.029842
Polar Surface Area
47.04
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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