ChemDB: Chemical Search
Download
Chemical ID: 5573474
Chemical ID:
5573474
Name [?]:
2-benzothiazol-2-yl-2-(3-nitro-2-pyridyl)-acetonitrile
SMILES [?]:
c1ccc2c(c1)nc(s2)C(C#N)c3c(cccn3)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H8N4O2S/c15-8-9(13-11(18(19)20)5-3-7-16-13)14-17-10-4-1-2-6-12(10)21-14/h1-7,9H
InChi Info:
AuxInfo=1/0/N:1,2,16,6,15,3,17,11,10,5,14,4,13,8,12,18,7,19,20,21,9/E:(19,20)/CRV:18.5/rA:21cCCCCCCNCSCCNCCCCCNN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;t11;s10;s13;d14;s15;d16;d13s17;s14;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H8N4O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.72072 |
Area: | 469.913 |
Solvation: | -7.02711 |
Coulombic: | -25.2823 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 296.305 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.38 |
LogP (Chemaxon): | 3.47 |
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 |
---|