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Chemical ID: 4716082
Chemical ID:
4716082
Name [?]:
2-(4-chlorophenyl)-2-(6-chloropyridazin-3-yl)-acetonitrile
SMILES [?]:
c1cc(ccc1C(C#N)c2ccc(nn2)Cl)Cl
InChi [?]:
InChI=1/C12H7Cl2N3/c13-9-3-1-8(2-4-9)10(7-15)11-5-6-12(14)17-16-11/h1-6,10H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,11,12,8,6,3,7,10,13,17,16,9,15,14/E:(1,2)(3,4)/rA:17cCCCCCCCCNCCCCNNClCl/rB:s1;d2;s3;d4;d1s5;s6;s7;t8;s7;s10;d11;s12;d13;d10s14;s13;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7Cl2N3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.13902 |
Area: | 448.826 |
Solvation: | -2.08165 |
Coulombic: | -8.53597 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.11 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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