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Chemical ID: 5857835
Chemical ID:
5857835
Name [?]:
3-chloro-N-[2-methyl-1-[(4-methyl-3-nitro-phenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
Cc1ccc(cc1[N+](=O)[O-])C=NNC(=O)C(C(C)C)NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C20H21ClN4O4/c1-12(2)18(23-19(26)15-5-4-6-16(21)10-15)20(27)24-22-11-14-8-7-13(3)17(9-14)25(28)29/h4-12,18H,1-3H3,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:18,19,1,25,24,26,3,4,6,28,11,17,2,5,23,27,7,16,21,14,29,12,20,13,8,22,15,9,10/E:(1,2)(28,29)/CRV:25.5/rA:29cCCCCCCCN+OO-CNNCOCCCCNCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;w11;s12;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.77842 |
Area: | 637.607 |
Solvation: | -9.16175 |
Coulombic: | -54.022 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 416.858 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.96 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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