2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
C₉H₁₁NO₄·197.190 g/mol·CID 58663891
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
197.190g/mol
Exact Mass
197.068808Da
Monoisotopic Mass
197.068808Da
XLogP
-2.1
Polar Surface Area
108.0Ų
Complexity
203
Formal Charge
0
H-Bond Donors
3
H-Bond Acceptors
4
Rotatable Bonds
2
Heavy Atoms
14
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 197.2 g/mol
MW ≤ 500
✓ -2.1
LogP ≤ 5
✓ 3
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)
Isomers8 compounds with formula C₉H₁₁NO₄
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 6047 · 197.2 g/mol
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 836 · 197.2 g/mol
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 92222 · 197.2 g/mol
4-hydroxy-3,5-dimethoxybenzamide
CID 76522 · 197.2 g/mol
(2S)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate
CID 6971033 · 197.2 g/mol
(2S)-2-amino-2-[3-hydroxy-4-(hydroxymethyl)phenyl]acetic acid
CID 68908 · 197.2 g/mol
ethyl 4-hydroxy-6-methyl-2-oxo-1H-pyridine-3-carboxylate
CID 54676534 · 197.2 g/mol
2,4-dihydroxy-N-(2-hydroxyethyl)benzamide
CID 90408 · 197.2 g/mol