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Chemical ID: 5748840
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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