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Chemical ID: 6006950
Chemical ID:
6006950
Name [?]:
N-[(4-fluorophenyl)methyl]-3-nitro-N-(p-tolylcarbamoylmethylcarbamoylmethyl)benzamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccc(cc2)F)C(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C25H23FN4O5/c1-17-5-11-21(12-6-17)28-23(31)14-27-24(32)16-29(15-18-7-9-20(26)10-8-18)25(33)19-3-2-4-22(13-19)30(34)35/h2-13H,14-16H2,1H3,(H,27,32)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,3,7,19,23,20,22,4,6,32,11,17,15,2,18,27,21,5,31,9,13,25,24,12,8,16,33,10,14,26,34,35/E:(5,6)(7,8)(9,10)(11,12)(34,35)/CRV:30.5/rA:35nCCCCCCCNCOCNCOCNCCCCCCCFCOCCCCCCN+OO-/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23FN4O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.88327 |
Area: | 726.621 |
Solvation: | -11.2823 |
Coulombic: | -73.716 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.472 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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