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Chemical ID: 5859613
Chemical ID:
5859613
Name [?]:
3-chloro-N-[1-[(2-chloro-5-nitro-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1cc(ccc1Cl)[N+](=O)[O-])NC(=O)c2cccc(c2)Cl
InChi [?]:
InChI=1/C19H18Cl2N4O4/c1-11(2)17(23-18(26)12-4-3-5-14(20)8-12)19(27)24-22-10-13-9-15(25(28)29)6-7-16(13)21/h3-11,17H,1-2H3,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,3,25,24,26,13,14,28,11,9,2,23,10,27,12,15,4,21,5,29,16,8,20,7,17,22,6,18,19/E:(1,2)(28,29)/CRV:25.5/rA:29cCCCCCONNCCCCCCCClN+OO-NCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s15;s12;d17;s17;s4;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18Cl2N4O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.74323 |
Area: | 649.783 |
Solvation: | -9.50135 |
Coulombic: | -52.4946 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 437.276 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 5.36 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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