Chemical ID: 4149966

CCc1ccc(cc1)OC(=O)c2cc(ccc2Cl)[N+](=O)[O-]
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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Descriptor Annotations

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