Molecule

ID:42463

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-10(12-5-6-13-10)8-3-2-4-9(11)7-8/h2-4,7H,5-6,11H2,1H3
InChIKey
ZXMQVZUQYHIOKO-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)C1(C)OCCO1
Isomeric Smiles
C1(c2cc(N)ccc2)(OCCO1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3634309
LogD (pH = 7.4)
1.3753824
Log P
1.3755369
Molar Refractivity
51.1594
Polarizability
19.479574
Polar Surface Area
44.48
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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