ChemDB: Chemical Search
Download
Chemical ID: 7466863
Chemical ID:
7466863
Name [?]:
2-(2-butoxy-1-naphthyl)-4-methyl-thiazole-5-carboxylic acid
SMILES [?]:
CCCCOc1ccc2ccccc2c1c3nc(c(s3)C(=O)O)C
InChi [?]:
InChI=1/C19H19NO3S/c1-3-4-11-23-15-10-9-13-7-5-6-8-14(13)16(15)18-20-12(2)17(24-18)19(21)22/h5-10H,3-4,11H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,24,2,3,11,12,10,13,8,7,4,18,9,14,6,15,19,16,21,17,22,23,5,20/E:(21,22)/rA:24nCCCCOCCCCCCCCCCCNCCSCOOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;d16;s17;d18;s16s19;s19;d21;s21;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO3S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9214 |
Area: | 552.99 |
Solvation: | -2.90336 |
Coulombic: | -42.748 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.425 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.08 |
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 |
---|