Chemical ID: 6779852

COc1ccc(c(c1)Br)C2=NC(=Cc3coc4ccccc4c3=O)C(=O)O2
Chemical ID:
6779852
Name [?]:
2-(2-bromo-4-methoxy-phenyl)-4-[(4-oxochromen-3-yl)methylene]oxazol-5-one
SMILES [?]:
COc1ccc(c(c1)Br)C2=NC(=Cc3coc4ccccc4c3=O)C(=O)O2
InChi [?]:
InChI=1/C20H12BrNO5/c1-25-12-6-7-13(15(21)9-12)19-22-16(20(24)27-19)8-11-10-26-17-5-3-2-4-14(17)18(11)23/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,4,5,13,8,15,14,3,6,22,7,12,17,23,10,25,9,11,24,26,2,16,27/rA:27nCOCCCCCCBrCNCCCCOCCCCCCCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;d10;s11;w12;s13;d14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;d23;s12;d25;s10s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H12BrNO5
All Atoms:39
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.70813
Area:561.498
Solvation:-4.32933
Coulombic:-49.6129
Bond Count [?]
All:30
Single:19
Double:11
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:426.217
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.07
LogP (Chemaxon):4.32

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