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Chemical ID: 7362664
Chemical ID:
7362664
Name [?]:
4-[(4,5,6,7-tetrachloro-1,3-dioxo-isoindolin-2-yl)methyl]benzonitrile
SMILES [?]:
c1cc(ccc1CN2C(=O)c3c(c(c(c(c3Cl)Cl)Cl)Cl)C2=O)C#N
InChi [?]:
InChI=1/C16H6Cl4N2O2/c17-11-9-10(12(18)14(20)13(11)19)16(24)22(15(9)23)6-8-3-1-7(5-21)2-4-8/h1-4H,6H2
InChi Info:
AuxInfo=1/0/N:2,4,1,5,23,7,3,6,11,12,16,13,15,14,9,21,17,20,18,19,24,8,10,22/E:(1,2)(3,4)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)/rA:24nCCCCCCCNCOCCCCCCClClClClCOCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s15;s14;s13;s8s12;d21;s3;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H6Cl4N2O2 |
All Atoms: | 30 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3102 |
Area: | 551.462 |
Solvation: | -3.4763 |
Coulombic: | -28.4357 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 400.042 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.06 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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