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Chemical ID: 5844466
Chemical ID:
5844466
Name [?]:
[4-bromo-2-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3-(2-furyl)prop-2-enoate
SMILES [?]:
c1ccc(cc1)CC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccco3)Br
InChi [?]:
InChI=1/C22H17BrN2O4/c23-18-8-10-20(29-22(27)11-9-19-7-4-12-28-19)17(14-18)15-24-25-21(26)13-16-5-2-1-3-6-16/h1-12,14-15H,13H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,26,3,5,25,16,23,17,22,27,7,14,12,4,13,15,24,18,8,20,29,11,10,9,21,28,19/E:(2,3)(5,6)/rA:29nCCCCCCCCONNCCCCCCCOCOCCCCCCOBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;w22;s23;d24;s25;d26;s24s27;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17BrN2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.78018 |
Area: | 628.461 |
Solvation: | -5.93135 |
Coulombic: | -43.1229 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 453.285 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.08 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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