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Chemical ID: 4602333
Chemical ID:
4602333
Name [?]:
8-(4-methoxyphenyl)-2-methyl-5-phenyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4ccc(cc4)OC
InChi [?]:
InChI=1/C20H19N3O3/c1-22-16-12-23(14-8-10-15(26-2)11-9-14)19(24)17(16)18(21-20(22)25)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,26,12,11,13,10,14,20,24,21,23,18,9,19,22,3,4,5,15,7,6,2,17,16,8,25/E:(4,5)(6,7)(8,9)(10,11)/rA:26cCNCCCNCOCCCCCCCONCCCCCCCOC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s4;d15;s15;s3s17;s17;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.3814 |
Area: | 539.074 |
Solvation: | -4.09546 |
Coulombic: | -54.7435 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.383 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.61 |
LogP (Chemaxon): | 0.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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