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Chemical ID: 6044844
Chemical ID:
6044844
Name [?]:
5-(3-methoxyphenyl)-2-methyl-8-(2-morpholinoethyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)CCN4CCOCC4
InChi [?]:
InChI=1/C20H26N4O4/c1-22-16-13-24(7-6-23-8-10-28-11-9-23)19(25)17(16)18(21-20(22)26)14-4-3-5-15(12-14)27-2/h3-5,12,18H,6-11,13H2,1-2H3,(H,21,26)
InChi Info:
AuxInfo=1/1/N:1,16,11,10,12,22,21,24,28,25,27,14,20,9,13,3,4,5,17,7,6,2,23,19,18,8,15,26/E:(8,9)(10,11)/rA:28cCNCCCNCOCCCCCCOCCONCCCNCCOCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N4O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.92464 |
Area: | 594.344 |
Solvation: | -5.93396 |
Coulombic: | -66.486 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 386.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | -0.5 |
LogP (Chemaxon): | -1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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