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Chemical ID: 6662407
Chemical ID:
6662407
Name [?]:
1-chloro-4-(4-chloro-3-nitro-phenyl)disulfanyl-2-nitro-benzene
SMILES [?]:
c1cc(c(cc1SSc2ccc(c(c2)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C12H6Cl2N2O4S2/c13-9-3-1-7(5-11(9)15(17)18)21-22-8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChi Info:
AuxInfo=1/0/N:1,10,2,11,5,14,6,9,3,12,4,13,22,18,19,15,20,21,16,17,7,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)/CRV:15.5,16.5/rA:22nCCCCCCSSCCCCCCN+OO-ClN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s12;s4;d19;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H6Cl2N2O4S2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -1.06767 |
Area: | 533.2 |
Solvation: | -14.3977 |
Coulombic: | -19.9246 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 377.225 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.25 |
LogP (Chemaxon): | 5.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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