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Chemical ID: 6393059
Chemical ID:
6393059
Name [?]:
(4-chlorophenyl)-(3,6-dichloro-2-nitro-phenyl)-methanone
SMILES [?]:
c1cc(ccc1C(=O)c2c(ccc(c2[N+](=O)[O-])Cl)Cl)Cl
InChi [?]:
InChI=1/C13H6Cl3NO3/c14-8-3-1-7(2-4-8)13(18)11-9(15)5-6-10(16)12(11)17(19)20/h1-6H
InChi Info:
AuxInfo=1/0/N:1,5,2,4,11,12,6,3,10,13,9,14,7,20,19,18,15,8,16,17/E:(1,2)(3,4)(19,20)/CRV:17.5/rA:20nCCCCCCCOCCCCCCN+OO-ClClCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;d15;s15;s13;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H6Cl3NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.59942 |
Area: | 479.762 |
Solvation: | -8.39463 |
Coulombic: | -18.6527 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 330.55 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.21 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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