Molecule

ID:136110

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂
Molecular Mass
175.11644244
Exact Mass
175.10620703
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-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1
InChIKey
COLNVLDHVKWLRT-XNVLCMLSSA-N
Canonic Smiles
[15NH2][13C@@H]([13C](=O)O)[13CH2][13c]1[13cH][13cH][13cH][13cH][13cH]1
Isomeric Smiles
[13cH]1[13cH][13cH][13c]([13cH][13cH]1)[13CH2][13C@H]([13C](=O)O)[15NH2]
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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