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Chemical ID: 7029450
Chemical ID:
7029450
Name [?]:
5-(3-bromophenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Br
InChi [?]:
InChI=1/C22H20BrNO6/c1-28-8-7-24-19(13-3-2-4-15(23)11-13)18(21(26)22(24)27)20(25)14-5-6-16-17(12-14)30-10-9-29-16/h2-6,11-12,19,26H,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,15,16,4,3,22,21,29,19,24,14,28,17,18,7,6,12,8,9,30,5,13,11,10,2,23,20/rA:30cCOCCNCCCCOOCOCCCCCCOCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s6;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20BrNO6 |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.35577 |
Area: | 624.626 |
Solvation: | -6.25988 |
Coulombic: | -67.1759 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 474.301 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.43 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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