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Chemical ID: 4542314
Chemical ID:
4542314
Name [?]:
N-[(4-acetamidophenyl)methyleneamino]-N'-[4-chloro-3-(trifluoromethyl)phenyl]-oxamide
SMILES [?]:
CC(=O)Nc1ccc(cc1)C=NNC(=O)C(=O)Nc2ccc(c(c2)C(F)(F)F)Cl
InChi [?]:
InChI=1/C18H14ClF3N4O3/c1-10(27)24-12-4-2-11(3-5-12)9-23-26-17(29)16(28)25-13-6-7-15(19)14(8-13)18(20,21)22/h2-9H,1H3,(H,24,27)(H,25,28)(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,7,9,6,10,20,21,24,11,2,8,5,19,23,22,16,14,25,29,26,27,28,12,4,18,13,3,17,15/E:(2,3)(4,5)(20,21,22)/rA:29nCCONCCCCCCCNNCOCONCCCCCCCFFFCl/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClF3N4O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3958 |
Area: | 614.152 |
Solvation: | -4.95802 |
Coulombic: | -80.5929 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.777 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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