Chemical ID: 5844466

c1ccc(cc1)CC(=O)NN=Cc2cc(ccc2OC(=O)C=Cc3ccco3)Br
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

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Descriptor Annotations

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