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Chemical ID: 7015677
Chemical ID:
7015677
Name [?]:
5-(3-bromophenyl)-3-hydroxy-4-(3-methoxybenzoyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
COc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Br)CCN4CCOCC4)O
InChi [?]:
InChI=1/C24H25BrN2O5/c1-31-19-7-3-5-17(15-19)22(28)20-21(16-4-2-6-18(25)14-16)27(24(30)23(20)29)9-8-26-10-12-32-13-11-26/h2-7,14-15,21,29H,8-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,5,18,6,20,4,25,24,27,31,28,30,22,8,17,7,21,3,11,16,9,12,13,23,26,15,10,32,14,2,29/E:(10,11)(12,13)/rA:32cCOCCCCCCCOCCCONCCCCCCCBrCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s15;s24;s25;s26;s27;s28;s29;s26s30;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN2O5 |
All Atoms: | 57 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1655 |
Area: | 683.131 |
Solvation: | -6.91277 |
Coulombic: | -63.3021 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 501.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.36 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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