Chemical ID: 6896361

COc1ccc(cc1Br)c2c(c(=O)c3ccccc3o2)OC(=O)c4cccnc4
Chemical ID:
6896361
Name [?]:
[2-(3-bromo-4-methoxy-phenyl)-4-oxo-chromen-3-yl] pyridine-3-carboxylate
SMILES [?]:
COc1ccc(cc1Br)c2c(c(=O)c3ccccc3o2)OC(=O)c4cccnc4
InChi [?]:
InChI=1/C22H14BrNO5/c1-27-18-9-8-13(11-16(18)23)20-21(29-22(26)14-5-4-10-24-12-14)19(25)15-6-2-3-7-17(15)28-20/h2-12H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,26,25,15,18,5,4,27,7,29,6,24,14,8,19,3,12,10,11,22,9,28,13,23,2,20,21/rA:29nCOCCCCCCBrCCCOCCCCCCOOCOCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s11;d12;s12;s14;d15;s16;d17;d14s18;s10s19;s11;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H14BrNO5
All Atoms:43
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.4487
Area:595.687
Solvation:-4.44347
Coulombic:-49.974
Bond Count [?]
All:32
Single:20
Double:12
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:452.254
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.92
LogP (Chemaxon):4.08

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Descriptor Annotations

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