ChemDB: Chemical Search
Download
Chemical ID: 6689833
Chemical ID:
6689833
Name [?]:
3-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)propanoic acid
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)CCC(=O)O
InChi [?]:
InChI=1/C11H11NO4/c13-10-7-16-9-4-2-1-3-8(9)12(10)6-5-11(14)15/h1-4H,5-7H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,13,12,10,5,4,8,14,7,9,15,16,11/E:(14,15)/rA:16nCCCCCCNCOCOCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.37407 |
Area: | 387.313 |
Solvation: | -3.30877 |
Coulombic: | -50.5613 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 221.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.34 |
LogP (Chemaxon): | 0.32 |
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 |
---|