Molecule

ID:123789

General Information
Structure
Molecular Formula
C₁₁H₁₇Cl₂N₃O
Molecular Mass
278.17818
Exact Mass
277.07486754
Charge
0
InChI
InChI=1S/C11H16ClN3O.ClH/c1-15(2)6-5-14-11(16)8-3-4-9(12)10(13)7-8;/h3-4,7H,5-6,13H2,1-2H3,(H,14,16);1H
InChIKey
DGXFSNLRVCOVAW-UHFFFAOYSA-N
Canonic Smiles
CN(CCNC(=O)c1ccc(c(c1)N)Cl)C.Cl
Isomeric Smiles
C(=O)(c1cc(c(cc1)Cl)N)NCCN(C)C.Cl
Calculated Properties
JChem
Acid pKa
14.87566
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.0465596
LogD (pH = 7.4)
-0.29787832
Log P
0.8413254
Molar Refractivity
67.5574
Polarizability
25.07918
Polar Surface Area
58.36
Rotatable Bonds
4
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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