Molecule

ID:114323

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂
Molecular Mass
170.63934
Exact Mass
170.06107604
Charge
0
InChI
InChI=1S/C8H11ClN2/c1-2-3-4-7-5-8(9)11-6-10-7/h5-6H,2-4H2,1H3
InChIKey
BNIWMFWYHDFCKZ-UHFFFAOYSA-N
Canonic Smiles
CCCCc1cc(Cl)ncn1
Isomeric Smiles
n1c(cc(nc1)CCCC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5948863
LogD (pH = 7.4)
2.5949993
Log P
2.5950007
Molar Refractivity
47.0088
Polarizability
17.765446
Polar Surface Area
25.78
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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