ChemDB: Chemical Search
Download
Chemical ID: 4093709
Chemical ID:
4093709
Name [?]:
3-[1-(carboxymethyl)-5-(4-chlorophenyl)-pyrrol-2-yl]propanoic acid
SMILES [?]:
c1cc(ccc1c2ccc(n2CC(=O)O)CCC(=O)O)Cl
InChi [?]:
InChI=1/C15H14ClNO4/c16-11-3-1-10(2-4-11)13-7-5-12(6-8-14(18)19)17(13)9-15(20)21/h1-5,7H,6,8-9H2,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,9,16,8,17,12,6,3,10,7,18,13,21,11,19,20,14,15/E:(1,2)(3,4)(18,19)(20,21)/rA:21nCCCCCCCCCCNCCOOCCCOOCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s11;s12;d13;s13;s10;s16;s17;d18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14ClNO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.83276 |
Area: | 494.482 |
Solvation: | -3.52928 |
Coulombic: | -58.9045 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 307.729 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.46 |
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 |
---|