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Chemical ID: 5859112
Chemical ID:
5859112
Name [?]:
4-methyl-N-[2-methyl-1-[(4-methyl-3-nitro-phenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])C
InChi [?]:
InChI=1/C21H24N4O4/c1-13(2)19(23-20(26)17-9-5-14(3)6-10-17)21(27)24-22-12-16-8-7-15(4)18(11-16)25(28)29/h5-13,19H,1-4H3,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:13,14,1,29,3,7,22,21,4,6,25,19,12,2,23,20,5,24,11,8,15,18,10,17,26,9,16,27,28/E:(1,2)(5,6)(9,10)(28,29)/CRV:25.5/rA:29cCCCCCCCCONCCCCCONNCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.81962 |
Area: | 636.937 |
Solvation: | -9.1038 |
Coulombic: | -53.8271 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.44 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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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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