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Chemical ID: 6006977
Chemical ID:
6006977
Name [?]:
N-[(4-fluorophenyl)methyl]-4-methyl-3-nitro-N-(p-tolylcarbamoylmethylcarbamoylmethyl)benzamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccc(cc2)F)C(=O)c3ccc(c(c3)[N+](=O)[O-])C
InChi [?]:
InChI=1/C26H25FN4O5/c1-17-3-11-22(12-4-17)29-24(32)14-28-25(33)16-30(15-19-6-9-21(27)10-7-19)26(34)20-8-5-18(2)23(13-20)31(35)36/h3-13H,14-16H2,1-2H3,(H,28,33)(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,36,3,7,29,19,23,28,20,22,4,6,32,11,17,15,2,30,18,27,21,5,31,9,13,25,24,12,8,16,33,10,14,26,34,35/E:(3,4)(6,7)(9,10)(11,12)(35,36)/CRV:31.5/rA:36nCCCCCCCNCOCNCOCNCCCCCCCFCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s21;s16;d25;s25;s27;d28;s29;d30;d27s31;s31;d33;s33;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H25FN4O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.89234 |
Area: | 743.116 |
Solvation: | -10.6856 |
Coulombic: | -74.2066 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 492.499 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.78 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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