Molecule

ID:62555

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H15N3O.2ClH/c1-6-12-10-5-8-3-2-7(14-8)4-9(10)11(15)13-6;;/h7-8,14H,2-5H2,1H3,(H,12,13,15);2*1H
InChIKey
BTMFBNCQATYPBK-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2CC3CCC(Cc2c(n1)O)N3.Cl.Cl
Isomeric Smiles
c12c(nc(nc1O)C)CC1NC(C2)CC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.752777
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.0405223
LogD (pH = 7.4)
-1.3149644
Log P
1.3039448
Molar Refractivity
57.2573
Polarizability
21.878445
Polar Surface Area
58.04
Rotatable Bonds
0
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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