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Chemical ID: 7020166
Chemical ID:
7020166
Name [?]:
4-methyl-N-[(4-methylbenzoyl)amino-(4-nitrophenyl)-methyl]-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)NC(c2ccc(cc2)[N+](=O)[O-])NC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C23H21N3O4/c1-15-3-7-18(8-4-15)22(27)24-21(17-11-13-20(14-12-17)26(29)30)25-23(28)19-9-5-16(2)6-10-19/h3-14,21H,1-2H3,(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,30,3,7,26,28,4,6,25,29,13,17,14,16,2,27,12,5,24,15,11,8,22,10,21,18,9,23,19,20/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(22,23)(24,25)(27,28)(29,30)/gE:(1,2)/CRV:26.5/rA:30nCCCCCCCCONCCCCCCCN+OO-NCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s11;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O4 |
All Atoms: | 51 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.43587 |
Area: | 650.63 |
Solvation: | -8.82987 |
Coulombic: | -57.6322 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 403.431 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.24 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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