ChemDB: Chemical Search
Download
Chemical ID: 5573638
Chemical ID:
5573638
Name [?]:
2-acetyl-1H-isoquinoline-1-carbonitrile
SMILES [?]:
CC(=O)N1C=Cc2ccccc2C1C#N
InChi [?]:
InChI=1/C12H10N2O/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13/h2-7,12H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,8,11,6,5,14,2,7,12,13,15,4,3/rA:15cCCONCCCCCCCCCCN/rB:s1;d2;s2;s4;d5;s6;s7;d8;s9;d10;d7s11;s4s12;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H10N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.93652 |
Area: | 354.924 |
Solvation: | -2.93656 |
Coulombic: | -18.6146 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 198.221 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.05 |
LogP (Chemaxon): | 1.43 |
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 |
---|