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Chemical ID: 6986640
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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