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Chemical ID: 5974720
Chemical ID:
5974720
Name [?]:
2-allyl-5-(3,5-dimethoxyphenyl)-8-sec-butyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CCC(C)N1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cc(cc(c3)OC)OC
InChi [?]:
InChI=1/C21H27N3O4/c1-6-8-23-17-12-24(13(3)7-2)20(25)18(17)19(22-21(23)26)14-9-15(27-4)11-16(10-14)28-5/h6,9-11,13,19H,1,7-8,12H2,2-5H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:18,1,4,26,28,17,2,16,24,20,22,6,3,19,23,21,7,8,11,9,13,12,15,5,10,14,25,27/E:(4,5)(9,10)(15,16)(27,28)/rA:28cCCCCNCCCCOCNCONCCCCCCCCCOCOC/rB:s1;s2;s3;s3;s5;s6;d7;s5s8;d9;s8;s11;s12;d13;s7s13;s15;s16;d17;s11;s19;d20;s21;d22;d19s23;s23;s25;s21;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.53299 |
Area: | 593.054 |
Solvation: | -5.29335 |
Coulombic: | -62.1455 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 385.457 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.81 |
LogP (Chemaxon): | 1.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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