ChemDB: Chemical Search
Download
Chemical ID: 4587343
Chemical ID:
4587343
Name [?]:
1-(4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILES [?]:
COc1ccc(cc1)C(=O)N2CCCC2C(=O)O
InChi [?]:
InChI=1/C13H15NO4/c1-18-10-6-4-9(5-7-10)12(15)14-8-2-3-11(14)13(16)17/h4-7,11H,2-3,8H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,13,14,5,7,4,8,12,6,3,15,9,16,11,10,17,18,2/E:(4,5)(6,7)(16,17)/rA:18cCOCCCCCCCONCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.21112 |
Area: | 419.649 |
Solvation: | -4.28011 |
Coulombic: | -51.0633 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 249.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.48 |
LogP (Chemaxon): | 1.0 |
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 |
---|