Molecule

ID:76211

General Information
Structure
Molecular Formula
C₁₁H₁₈N₂O
Molecular Mass
194.27342
Exact Mass
194.14191321
Charge
0
InChI
InChI=1S/C11H18N2O/c1-9(8-12)14-11-6-4-5-10(7-11)13(2)3/h4-7,9H,8,12H2,1-3H3
InChIKey
KIGBAFDNIUNIRG-UHFFFAOYSA-N
Canonic Smiles
NCC(Oc1cccc(c1)N(C)C)C
Isomeric Smiles
N(c1cc(ccc1)OC(CN)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.435041
LogD (pH = 7.4)
-0.35432264
Log P
1.5432097
Molar Refractivity
59.3184
Polarizability
22.886744
Polar Surface Area
38.49
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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