Chemical ID: 4103868

c1cc(c(c(c1)Oc2ccc(c(c2)Oc3cccc(c3C#N)C#N)Cl)C#N)C#N
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue