Molecule
ID:21577
General Information
Molecular Formula
C₉H₁₂N₂O
Molecular Mass
164.20438
Exact Mass
164.09496301
Charge
0
InChI
InChI=1S/C9H12N2O/c1-2-11-9(12)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3,(H,11,12)
InChIKey
LNWRHZQXMAQTLH-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1ccccc1N
Isomeric Smiles
c1(C(=O)NCC)c(N)cccc1
Calculated Properties
JChem
Acid pKa
15.416946
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2244567
LogD (pH = 7.4)
1.2254317
Log P
1.2254442
Molar Refractivity
49.4821
Polarizability
17.982128
Polar Surface Area
55.12
Rotatable Bonds
2
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
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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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