Molecule

ID:136073

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₃
Molecular Mass
187.14446903
Exact Mass
187.09402225
Charge
0
InChI
InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1+1,2+1,3+1,4+1,6+1,7+1
InChIKey
OUYCCCASQSFEME-HXCZJXEJSA-N
Canonic Smiles
OC(=O)[C@H](C[13c]1[13cH][13cH][13c]([13cH][13cH]1)O)N
Isomeric Smiles
[13cH]1[13cH][13c]([13cH][13cH][13c]1C[C@@H](C(=O)O)N)O
Calculated Properties
JChem
Acid pKa
1.9998473
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.4884841
LogD (pH = 7.4)
-1.495157
Log P
-1.488594
Molar Refractivity
47.0972
Polarizability
18.512522
Polar Surface Area
83.55
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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