ChemDB: Chemical Search
Download
Chemical ID: 5201165
Chemical ID:
5201165
Name [?]:
2-amino-4-benzo[1,3]dioxol-5-yl-butanoic acid
SMILES [?]:
c1cc2c(cc1CCC(C(=O)O)N)OCO2
InChi [?]:
InChI=1/C11H13NO4/c12-8(11(13)14)3-1-7-2-4-9-10(5-7)16-6-15-9/h2,4-5,8H,1,3,6,12H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:7,1,8,2,5,15,6,9,3,4,10,13,11,12,16,14/E:(13,14)/rA:16cCCCCCCCCCCOONOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s10;s9;s4;s14;s3s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13NO4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.3355 |
Area: | 406.828 |
Solvation: | -3.83521 |
Coulombic: | -55.3434 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 223.225 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | -1.26 |
LogP (Chemaxon): | -1.06 |
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 |
---|