Molecule

ID:135727

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
171.14506903
Exact Mass
171.09910763
Charge
0
InChI
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1+1,2+1,3+1,4+1,5+1,7+1
InChIKey
COLNVLDHVKWLRT-KILZIXFTSA-N
Canonic Smiles
N[C@H](C(=O)O)C[13c]1[13cH][13cH][13cH][13cH][13cH]1
Isomeric Smiles
[13cH]1[13cH][13cH][13c]([13cH][13cH]1)C[C@@H](C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.4692297
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1845678
LogD (pH = 7.4)
-1.1878599
Log P
-1.1844385
Molar Refractivity
45.1163
Polarizability
17.887253
Polar Surface Area
63.32
Rotatable Bonds
3
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
References
Bioactivity
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