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Chemical ID: 7015812
Chemical ID:
7015812
Name [?]:
4-(3-butoxybenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccncc3)CCN4CCOCC4)O
InChi [?]:
InChI=1/C26H31N3O5/c1-2-3-15-34-21-6-4-5-20(18-21)24(30)22-23(19-7-9-27-10-8-19)29(26(32)25(22)31)12-11-28-13-16-33-17-14-28/h4-10,18,23,31H,2-3,11-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,8,9,7,21,25,22,24,27,26,29,33,4,30,32,11,20,10,6,14,19,12,15,16,23,28,18,13,34,17,31,5/E:(7,8)(9,10)(13,14)(16,17)/rA:34cCCCCOCCCCCCCOCCCONCCCCNCCCCNCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;s29;s30;s31;s28s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O5 |
All Atoms: | 65 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6852 |
Area: | 730.363 |
Solvation: | -7.5739 |
Coulombic: | -67.0162 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 465.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 2.66 |
LogP (Chemaxon): | 0.0 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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