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Chemical ID: 6044508
Chemical ID:
6044508
Name [?]:
8-benzyl-5-(3,5-dimethoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3cc(cc(c3)OC)OC)C(=O)N(C2)Cc4ccccc4
InChi [?]:
InChI=1/C22H23N3O4/c1-24-18-13-25(12-14-7-5-4-6-8-14)21(26)19(18)20(23-22(24)27)15-9-16(28-2)11-17(10-15)29-3/h4-11,20H,12-13H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,16,18,27,26,28,25,29,14,10,12,23,22,24,9,13,11,3,4,5,19,7,6,2,21,20,8,15,17/E:(2,3)(5,6)(7,8)(9,10)(16,17)(28,29)/rA:29cCNCCCNCOCCCCCCOCOCCONCCCCCCCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s11;s17;s4;d19;s19;s3s21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.16621 |
Area: | 597.28 |
Solvation: | -5.76578 |
Coulombic: | -61.4789 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.67 |
LogP (Chemaxon): | 0.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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