Molecule

ID:55827

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆Cl₂N₂O
Molecular Mass
251.15284
Exact Mass
250.0639685
Charge
0
InChI
InChI=1S/C10H14N2O.2ClH/c13-10(4-7-11-8-5-10)9-3-1-2-6-12-9;;/h1-3,6,11,13H,4-5,7-8H2;2*1H
InChIKey
BSSYDYGKBQCYJL-UHFFFAOYSA-N
Canonic Smiles
OC1(CCNCC1)c1ccccn1.Cl.Cl
Isomeric Smiles
C1CNCCC1(c1ncccc1)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.368456
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.196939
LogD (pH = 7.4)
-1.9524413
Log P
-0.05839915
Molar Refractivity
50.391
Polarizability
20.047586
Polar Surface Area
45.15
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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