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Chemical ID: 6884116
Chemical ID:
6884116
Name [?]:
(4-phenoxyphenyl)carbamoylmethyl 3-methyl-4-nitro-benzoate
SMILES [?]:
Cc1cc(ccc1[N+](=O)[O-])C(=O)OCC(=O)Nc2ccc(cc2)Oc3ccccc3
InChi [?]:
InChI=1/C22H18N2O6/c1-15-13-16(7-12-20(15)24(27)28)22(26)29-14-21(25)23-17-8-10-19(11-9-17)30-18-5-3-2-4-6-18/h2-13H,14H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,26,30,5,19,23,20,22,6,3,14,2,4,18,25,21,7,15,11,17,8,16,12,9,10,13,24/E:(3,4)(5,6)(8,9)(10,11)(27,28)/CRV:24.5/rA:30nCCCCCCCN+OO-COOCCONCCCCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;d11;s11;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O6 |
All Atoms: | 48 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.51734 |
Area: | 642.276 |
Solvation: | -9.53956 |
Coulombic: | -60.7734 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 406.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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