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Chemical ID: 4517674
Chemical ID:
4517674
Name [?]:
1-chloro-2,4-dinitro-benzene
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,6,3,4,13,7,10,8,9,11,12/E:(10,11)(12,13)/CRV:8.5,9.5/rA:13nCCCCCCN+OO-N+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H3ClN2O4 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -5.10132 |
Area: | 343.612 |
Solvation: | -13.6916 |
Coulombic: | -16.5786 |
Bond Count [?]
All: | 13 |
Single: | 8 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 202.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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