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Chemical ID: 6003992
Chemical ID:
6003992
Name [?]:
N-(2-furylmethyl)-N-[(4-methoxyphenyl)carbamoylmethylcarbamoylmethyl]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccco2)C(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C23H22N4O7/c1-33-19-9-7-17(8-10-19)25-21(28)13-24-22(29)15-26(14-20-6-3-11-34-20)23(30)16-4-2-5-18(12-16)27(31)32/h2-12H,13-15H2,1H3,(H,24,29)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,28,21,27,29,20,5,7,4,8,22,31,12,18,16,26,6,30,3,19,10,14,24,13,9,17,32,11,15,25,33,34,2,23/E:(7,8)(9,10)(31,32)/CRV:27.5/rA:34nCOCCCCCCNCOCNCOCNCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;s19s22;s17;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22N4O7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.80658 |
Area: | 717.491 |
Solvation: | -12.1307 |
Coulombic: | -82.4874 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 466.444 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 1.57 |
LogP (Chemaxon): | 1.62 |
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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