Chemical ID: 5748840

COc1ccccc1C(CC(=O)c2cccs2)C(C#N)C#N
Chemical ID:
5748840
Name [?]:
2-[1-(2-methoxyphenyl)-3-oxo-3-(2-thienyl)propyl]propanedinitrile
SMILES [?]:
COc1ccccc1C(CC(=O)c2cccs2)C(C#N)C#N
InChi [?]:
InChI=1/C17H14N2O2S/c1-21-16-6-3-2-5-13(16)14(12(10-18)11-19)9-15(20)17-7-4-8-22-17/h2-8,12,14H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,15,7,4,14,16,10,19,21,18,8,9,11,3,13,20,22,12,2,17/E:(10,11)(18,19)/rA:22cCOCCCCCCCCCOCCCCSCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;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:7.83425
Area:513.228
Solvation:-4.99646
Coulombic:-20.0258
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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