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Chemical ID: 5624971
Chemical ID:
5624971
Name [?]:
5-[(1-acetylindol-2-yl)methylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione
SMILES [?]:
Cc1ccccc1N2C(=O)C(=Cc3cc4ccccc4n3C(=O)C)C(=O)NC2=O
InChi [?]:
InChI=1/C22H17N3O4/c1-13-7-3-5-9-18(13)25-21(28)17(20(27)23-22(25)29)12-16-11-15-8-4-6-10-19(15)24(16)14(2)26/h3-12H,1-2H3,(H,23,27,29)
InChi Info:
AuxInfo=1/1/N:1,24,4,17,5,18,3,16,6,19,14,12,2,22,15,13,11,7,20,25,9,28,27,21,8,23,26,10,29/rA:29nCCCCCCCNCOCCCCCCCCCCNCOCCONCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;d13;s14;s15;d16;s17;d18;d15s19;s13s20;s21;d22;s22;s11;d25;s25;s8s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5816 |
Area: | 535.81 |
Solvation: | -3.81365 |
Coulombic: | -62.6645 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.388 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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