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Chemical ID: 7160601
Chemical ID:
7160601
Name [?]:
N-(4-acetylphenyl)-2-[6,8-dioxo-7-(p-tolyl)-2,3,4,7-tetrazabicyclo[3.3.0]oct-2-en-4-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C3C(C2=O)N(N=N3)CC(=O)Nc4ccc(cc4)C(=O)C
InChi [?]:
InChI=1/C21H19N5O4/c1-12-3-9-16(10-4-12)26-20(29)18-19(21(26)30)25(24-23-18)11-17(28)22-15-7-5-14(6-8-15)13(2)27/h3-10,18-19H,11H2,1-2H3,(H,22,28)
InChi Info:
AuxInfo=1/1/N:1,30,3,7,24,26,23,27,4,6,18,2,28,25,22,5,19,11,12,9,13,21,17,16,15,8,29,20,10,14/E:(3,4)(5,6)(7,8)(9,10)/rA:30cCCCCCCCNCOCCCONNNCCONCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s8s12;d13;s12;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N5O4 |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.07469 |
Area: | 626.843 |
Solvation: | -6.59639 |
Coulombic: | -55.3325 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 405.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 0.42 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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