Chemical ID: 7969472

c1cc2c(cc1C#N)CCCC2=O
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

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Descriptor Annotations

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