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Chemical ID: 6044834
Chemical ID:
6044834
Name [?]:
2-allyl-8-(1,2-dimethylpropyl)-5-(3-methoxyphenyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CC(C)C(C)N1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cccc(c3)OC
InChi [?]:
InChI=1/C21H27N3O3/c1-6-10-23-17-12-24(14(4)13(2)3)20(25)18(17)19(22-21(23)26)15-8-7-9-16(11-15)27-5/h6-9,11,13-14,19H,1,10,12H2,2-5H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:19,1,3,5,27,18,22,21,23,17,25,7,2,4,20,24,8,9,12,10,14,13,16,6,11,15,26/E:(2,3)/rA:27cCCCCCNCCCCOCNCONCCCCCCCCCOC/rB:s1;s2;s2;s4;s4;s6;s7;d8;s6s9;d10;s9;s12;s13;d14;s8s14;s16;s17;d18;s12;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.4484 |
Area: | 576.975 |
Solvation: | -3.97596 |
Coulombic: | -56.51 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.2 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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