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Chemical ID: 6319017
Chemical ID:
6319017
Name [?]:
N,N'-bis(2-methoxy-5-nitro-phenyl)butanediamide
SMILES [?]:
COc1ccc(cc1NC(=O)CCC(=O)Nc2cc(ccc2OC)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C18H18N4O8/c1-29-15-5-3-11(21(25)26)9-13(15)19-17(23)7-8-18(24)20-14-10-12(22(27)28)4-6-16(14)30-2/h3-6,9-10H,7-8H2,1-2H3,(H,19,23)(H,20,24)
InChi Info:
AuxInfo=1/1/N:1,24,5,20,4,21,12,13,7,18,6,19,8,17,3,22,10,14,9,16,28,25,11,15,29,30,26,27,2,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)(29,30)/gE:(1,2)/CRV:21.5,22.5/rA:30nCOCCCCCCNCOCCCONCCCCCCOCN+OO-N+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s23;s19;d25;s25;s6;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N4O8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.284718 |
Area: | 646.056 |
Solvation: | -15.8667 |
Coulombic: | -74.5381 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 418.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 12 |
XLogP: | 1.37 |
LogP (Chemaxon): | 2.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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