ChemDB: Chemical Search
Download
Chemical ID: 5697387
Chemical ID:
5697387
Name [?]:
4-ethyl-N-(6-nitrobenzothiazol-2-yl)-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H13N3O3S/c1-2-10-3-5-11(6-4-10)15(20)18-16-17-13-8-7-12(19(21)22)9-14(13)23-16/h3-9H,2H2,1H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,2,4,8,5,7,16,15,18,3,6,17,14,19,9,12,13,11,21,10,22,23,20/E:(3,4)(5,6)(21,22)/CRV:19.5/rA:23nCCCCCCCCCONCNCCCCCCSN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;s12s19;s17;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3O3S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.44661 |
Area: | 534.701 |
Solvation: | -7.92091 |
Coulombic: | -38.5984 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.359 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.57 |
LogP (Chemaxon): | 4.95 |
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 |
---|