ChemDB: Chemical Search
Download
Chemical ID: 4691832
Chemical ID:
4691832
Name [?]:
2-(5-benzoyl-2-thienyl)acetonitrile
SMILES [?]:
c1ccc(cc1)C(=O)c2ccc(s2)CC#N
InChi [?]:
InChI=1/C13H9NOS/c14-9-8-11-6-7-12(16-11)13(15)10-4-2-1-3-5-10/h1-7H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,10,14,15,4,12,9,7,16,8,13/E:(2,3)(4,5)/rA:16nCCCCCCCOCCCCSCCN/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;d9;s10;d11;s9s12;s12;s14;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9NOS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.10163 |
Area: | 415.954 |
Solvation: | -2.29721 |
Coulombic: | -13.4818 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 227.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.4 |
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 |
---|