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Chemical ID: 5175123
Chemical ID:
5175123
Name [?]:
3-hydroxy-4-(3-methoxybenzoyl)-1-(3-methoxypropyl)-5-(4-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OC)c3ccncc3
InChi [?]:
InChI=1/C21H22N2O5/c1-27-12-4-11-23-18(14-7-9-22-10-8-14)17(20(25)21(23)26)19(24)15-5-3-6-16(13-15)28-2/h3,5-10,13,18,25H,4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,17,4,16,18,24,28,25,27,5,3,20,23,15,19,8,7,13,9,10,26,6,14,12,11,2,21/E:(7,8)(9,10)/rA:28cCOCCCNCCCCOOCOCCCCCCOCCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s7;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.3845 |
Area: | 603.666 |
Solvation: | -7.70715 |
Coulombic: | -60.5261 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 382.41 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.03 |
LogP (Chemaxon): | -0.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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