ChemDB: Chemical Search
Download
Chemical ID: 5126206
Chemical ID:
5126206
Name [?]:
1-(1-benzo[1,3]dioxol-5-ylethyl)pyrrolidine-2-carboxylic acid
SMILES [?]:
CC(c1ccc2c(c1)OCO2)N3CCCC3C(=O)O
InChi [?]:
InChI=1/C14H17NO4/c1-9(15-6-2-3-11(15)14(16)17)10-4-5-12-13(7-10)19-8-18-12/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,14,15,4,5,13,8,10,2,3,16,6,7,17,12,18,19,11,9/E:(16,17)/rA:19cCCCCCCCCOCONCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;s2;s12;s13;s14;s12s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.95738 |
Area: | 407.016 |
Solvation: | -3.21802 |
Coulombic: | -49.4272 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 263.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.05 |
LogP (Chemaxon): | -0.56 |
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 |
---|