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Chemical ID: 6044824
Chemical ID:
6044824
Name [?]:
2-allyl-8-isobutyl-5-(3-methoxyphenyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CC(C)CN1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cccc(c3)OC
InChi [?]:
InChI=1/C20H25N3O3/c1-5-9-23-16-12-22(11-13(2)3)19(24)17(16)18(21-20(23)25)14-7-6-8-15(10-14)26-4/h5-8,10,13,18H,1,9,11-12H2,2-4H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:18,1,3,26,17,21,20,22,16,24,4,6,2,19,23,7,8,11,9,13,12,5,15,10,14,25/E:(2,3)/rA:26cCCCCNCCCCOCNCONCCCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s5s8;d9;s8;s11;s12;d13;s7s13;s15;s16;d17;s11;s19;d20;s21;d22;d19s23;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0706 |
Area: | 564.903 |
Solvation: | -4.05195 |
Coulombic: | -56.3315 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 355.431 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.74 |
LogP (Chemaxon): | 1.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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