Molecule
ID:85295
General Information
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,11,12)
InChIKey
KJVRLFWTIGWXFK-UHFFFAOYSA-N
Canonic Smiles
C=CCNC(=O)c1ccccc1
Isomeric Smiles
O=C(c1ccccc1)NCC=C
Calculated Properties
JChem
Acid pKa
15.019799
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7788117
LogD (pH = 7.4)
1.7788119
Log P
1.778812
Molar Refractivity
49.1958
Polarizability
18.446274
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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