Chemical ID: 6927528

COc1ccc(cc1)C(C(C#N)C#N)C(=O)c2ccccc2
Chemical ID:
6927528
Name [?]:
2-[1-(4-methoxyphenyl)-2-oxo-2-phenyl-ethyl]propanedinitrile
SMILES [?]:
COc1ccc(cc1)C(C(C#N)C#N)C(=O)c2ccccc2
InChi [?]:
InChI=1/C18H14N2O2/c1-22-16-9-7-13(8-10-16)17(15(11-19)12-20)18(21)14-5-3-2-4-6-14/h2-10,15,17H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,5,7,4,8,11,13,6,17,10,3,9,15,12,14,16,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(19,20)/rA:22cCOCCCCCCCCCNCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;t11;s10;t13;s9;d15;s15;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H14N2O2
All Atoms:36
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:7.51359
Area:485.675
Solvation:-4.62828
Coulombic:-20.6335
Bond Count [?]
All:23
Single:14
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:290.316
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.6
LogP (Chemaxon):3.14

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Descriptor Annotations

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