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Chemical ID: 4103868
Chemical ID:
4103868
Name [?]:
3-[4-chloro-3-(2,3-dicyanophenoxy)-phenoxy]benzene-1,2-dicarbonitrile
SMILES [?]:
c1cc(c(c(c1)Oc2ccc(c(c2)Oc3cccc(c3C#N)C#N)Cl)C#N)C#N
InChi [?]:
InChI=1/C22H9ClN4O2/c23-19-8-7-16(28-20-5-1-3-14(10-24)17(20)12-26)9-22(19)29-21-6-2-4-15(11-25)18(21)13-27/h1-9H
InChi Info:
AuxInfo=1/0/N:1,17,2,18,6,16,9,10,13,28,23,26,21,3,19,8,4,20,11,5,15,12,25,29,24,27,22,7,14/rA:29nCCCCCCOCCCCCCOCCCCCCCNCNClCNCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;d16;s17;d18;d15s19;s20;t21;s19;t23;s11;s4;t26;s3;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H9ClN4O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7625 |
Area: | 624.574 |
Solvation: | -4.85181 |
Coulombic: | -27.8474 |
Bond Count [?]
All: | 31 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 396.785 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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