ChemDB: Chemical Search
Download
Chemical ID: 7969472
Chemical ID:
7969472
Name [?]:
5-oxotetralin-2-carbonitrile
SMILES [?]:
c1cc2c(cc1C#N)CCCC2=O
InChi [?]:
InChI=1/C11H9NO/c12-7-8-4-5-10-9(6-8)2-1-3-11(10)13/h4-6H,1-3H2
InChi Info:
AuxInfo=1/0/N:10,9,11,1,2,5,7,6,4,3,12,8,13/rA:13nCCCCCCCNCCCCO/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;s9;s10;s3s11;d12;/rC:-.0169,1.3927,.0097;1.1685,2.0931,.0021;2.3862,1.4059,-.0116;2.4095,.0091,-.0153;1.2183,-.6888,-.0109;.0021,-.0041,.002;-1.2292,-.7352,.0078;-2.206,-1.3152,.0125;3.704,-.7576,-.017;4.8488,.0898,-.5651;4.9351,1.4017,.2259;3.6523,2.1667,-.0255;3.6642,3.3614,-.2314;
Chemical Details
Atom Count
Formula: | C30H53N3O6 |
All Atoms: | 22 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.50976 |
Area: | 340.203 |
Solvation: | -1.99531 |
Coulombic: | -11.6647 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 171.195 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.83 |
LogP (Chemaxon): | 1.76 |
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 |
---|