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Chemical ID: 5726829
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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