Molecule

ID:69408

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
181.18854
Exact Mass
181.07389322
Charge
0
InChI
InChI=1S/C9H11NO3/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8,11H,10H2,1H3/t8-/m1/s1
InChIKey
SZBDOFWNZVHVGR-MRVPVSSYSA-N
Canonic Smiles
COC(=O)[C@@H](c1ccc(cc1)O)N
Isomeric Smiles
C(=O)([C@@H](c1ccc(cc1)O)N)OC
Calculated Properties
JChem
Acid pKa
9.477415
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5829159
LogD (pH = 7.4)
0.54982513
Log P
0.63128257
Molar Refractivity
47.1113
Polarizability
18.755611
Polar Surface Area
72.55
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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