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Chemical ID: 4149966
Chemical ID:
4149966
Name [?]:
(4-ethylphenyl) 2-chloro-5-nitro-benzoate
SMILES [?]:
CCc1ccc(cc1)OC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12ClNO4/c1-2-10-3-6-12(7-4-10)21-15(18)13-9-11(17(19)20)5-8-14(13)16/h3-9H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,4,8,15,5,7,16,13,3,14,6,12,17,10,18,19,11,20,21,9/E:(3,4)(6,7)(19,20)/CRV:17.5/rA:21nCCCCCCCCOCOCCCCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s14;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClNO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.97411 |
Area: | 499.696 |
Solvation: | -7.5183 |
Coulombic: | -30.8216 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 305.713 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.82 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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