Chemical ID: 5726829

COc1ccc(cc1)C(CC(=O)c2cccs2)C(C#N)C#N
Chemical ID:
5726829
Name [?]:
2-[1-(4-methoxyphenyl)-3-oxo-3-(2-thienyl)propyl]propanedinitrile
SMILES [?]:
COc1ccc(cc1)C(CC(=O)c2cccs2)C(C#N)C#N
InChi [?]:
InChI=1/C17H14N2O2S/c1-21-14-6-4-12(5-7-14)15(13(10-18)11-19)9-16(20)17-3-2-8-22-17/h2-8,13,15H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,5,7,4,8,16,10,19,21,6,18,3,9,11,13,20,22,12,2,17/E:(4,5)(6,7)(10,11)(18,19)/rA:22cCOCCCCCCCCCOCCCCSCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;d13;s14;d15;s13s16;s9;s18;t19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N2O2S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:1
ZAP Information [?]
Total:8.34505
Area:524.256
Solvation:-4.76135
Coulombic:-20.5326
Bond Count [?]
All:23
Single:15
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:310.371
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.87
LogP (Chemaxon):2.72

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Descriptor Annotations

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