Molecule

ID:77839

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H11NO2.H2O/c1-11(2)9-5-3-8(4-6-9)10(13)7-12;/h3-7H,1-2H3;1H2
InChIKey
YOKMNOZLZXDGBI-UHFFFAOYSA-N
Canonic Smiles
O=CC(=O)c1ccc(cc1)N(C)C.O
Isomeric Smiles
O=C(c1ccc(cc1)N(C)C)C=O.O
Calculated Properties
JChem
Acid pKa
14.799914
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7270918
LogD (pH = 7.4)
1.7285887
Log P
1.7286079
Molar Refractivity
51.7457
Polarizability
18.9534
Polar Surface Area
37.38
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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