ChemDB: Chemical Search
Download
Chemical ID: 3967248
Chemical ID:
3967248
Name [?]:
2-amino-3-(3,4-dihydroxyphenyl)-propanoic acid
SMILES [?]:
c1cc(c(cc1CC(C(=O)O)N)O)O
InChi [?]:
InChI=1/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)
InChi Info:
AuxInfo=1/1/N:1,2,7,5,6,8,3,4,9,12,14,13,10,11/E:(13,14)/rA:14cCCCCCCCCCOONOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s8;s4;s3;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H11NO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.12465 |
Area: | 367.801 |
Solvation: | -4.07038 |
Coulombic: | -70.8739 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 197.188 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 5 |
XLogP: | -1.76 |
LogP (Chemaxon): | -1.71 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|