Chemical ID: 7160601

Cc1ccc(cc1)N2C(=O)C3C(C2=O)N(N=N3)CC(=O)Nc4ccc(cc4)C(=O)C
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

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Descriptor Annotations

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