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Chemical ID: 6044837
Chemical ID:
6044837
Name [?]:
8-isobutyl-5-(3-methoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CC(C)CN1CC2=C(C1=O)C(NC(=O)N2C)c3cccc(c3)OC
InChi [?]:
InChI=1/C18H23N3O3/c1-11(2)9-21-10-14-15(17(21)22)16(19-18(23)20(14)3)12-6-5-7-13(8-12)24-4/h5-8,11,16H,9-10H2,1-4H3,(H,19,23)
InChi Info:
AuxInfo=1/1/N:1,3,16,24,19,18,20,22,4,6,2,17,21,7,8,11,9,13,12,15,5,10,14,23/E:(1,2)/rA:24cCCCCNCCCCOCNCONCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s5s8;d9;s8;s11;s12;d13;s7s13;s15;s11;s17;d18;s19;d20;d17s21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N3O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.94975 |
Area: | 520.643 |
Solvation: | -4.06632 |
Coulombic: | -54.4627 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.12 |
LogP (Chemaxon): | 0.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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