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Chemical ID: 6044849
Chemical ID:
6044849
Name [?]:
8-(2-methoxyethyl)-5-(3-methoxyphenyl)-2-methyl-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)CCOC
InChi [?]:
InChI=1/C17H21N3O4/c1-19-13-10-20(7-8-23-2)16(21)14(13)15(18-17(19)22)11-5-4-6-12(9-11)24-3/h4-6,9,15H,7-8,10H2,1-3H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,24,16,11,10,12,21,22,14,20,9,13,3,4,5,17,7,6,2,19,18,8,23,15/rA:24cCNCCCNCOCCCCCCOCCONCCCOC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.89851 |
Area: | 527.289 |
Solvation: | -5.28371 |
Coulombic: | -61.4866 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.366 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | -0.15 |
LogP (Chemaxon): | -0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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