Chemical ID: 6986640

Cc1cc(cc(c1Cl)C)OC(=O)c2cccc(c2)[N+](=O)[O-]
Chemical ID:
6986640
Name [?]:
(4-chloro-3,5-dimethyl-phenyl) 3-nitrobenzoate
SMILES [?]:
Cc1cc(cc(c1Cl)C)OC(=O)c2cccc(c2)[N+](=O)[O-]
InChi [?]:
InChI=1/C15H12ClNO4/c1-9-6-13(7-10(2)14(9)16)21-15(18)11-4-3-5-12(8-11)17(19)20/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,15,14,16,3,5,18,2,6,13,17,4,7,11,8,19,12,20,21,10/E:(1,2)(6,7)(9,10)(19,20)/CRV:17.5/rA:21nCCCCCCCClCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s4;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H12ClNO4
All Atoms:33
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:5.26853
Area:498.612
Solvation:-7.19678
Coulombic:-31.8927
Bond Count [?]
All:22
Single:14
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:305.713
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.37
LogP (Chemaxon):4.68

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Descriptor Annotations

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