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Chemical ID: 6519780
Chemical ID:
6519780
Name [?]:
ethyl 4-chloro-3-nitro-benzoate
SMILES [?]:
CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C9H8ClNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,8,11,6,9,10,4,15,12,5,13,14,3/E:(13,14)/CRV:11.5/rA:15nCCOCOCCCCCCN+OO-Cl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s10;d12;s12;s9;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H8ClNO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.49479 |
Area: | 397.524 |
Solvation: | -7.4433 |
Coulombic: | -29.9011 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 229.617 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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