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Chemical ID: 7015714
Chemical ID:
7015714
Name [?]:
5-(3-bromophenyl)-4-(3-ethoxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCN4CCOCC4)O
InChi [?]:
InChI=1/C25H27BrN2O5/c1-2-33-20-8-4-6-18(16-20)23(29)21-22(17-5-3-7-19(26)15-17)28(25(31)24(21)30)10-9-27-11-13-32-14-12-27/h3-8,15-16,22,30H,2,9-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,6,19,7,21,5,26,25,28,32,29,31,23,9,18,8,22,4,12,17,10,13,14,24,27,16,11,33,15,30,3/E:(11,12)(13,14)/rA:33cCCOCCCCCCCOCCCONCCCCCCCBrCCNCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;s28;s29;s30;s27s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27BrN2O5 |
All Atoms: | 60 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.946 |
Area: | 709.873 |
Solvation: | -6.80078 |
Coulombic: | -63.5635 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.79 |
LogP (Chemaxon): | 1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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