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Chemical ID: 5308771
Chemical ID:
5308771
Name [?]:
2-[1-(2,4-dichlorophenyl)-3-oxo-3-(2-thienyl)propyl]propanedinitrile
SMILES [?]:
c1cc(sc1)C(=O)CC(c2ccc(cc2Cl)Cl)C(C#N)C#N
InChi [?]:
InChI=1/C16H10Cl2N2OS/c17-11-3-4-12(14(18)6-11)13(10(8-19)9-20)7-15(21)16-2-1-5-22-16/h1-6,10,13H,7H2
InChi Info:
AuxInfo=1/0/N:1,2,12,11,5,14,8,19,21,18,13,10,9,15,6,3,17,16,20,22,7,4/E:(8,9)(19,20)/rA:22cCCCSCCOCCCCCCCCClClCCNCN/rB:s1;d2;s3;d1s4;s3;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;s9;s18;t19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10Cl2N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.83807 |
Area: | 538.114 |
Solvation: | -3.61478 |
Coulombic: | -13.9711 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.235 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.2 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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