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Chemical ID: 7160404
Chemical ID:
7160404
Name [?]:
N-(4-chlorophenyl)-2-(6,8-dioxo-7-phenyl-2,3,4,7-tetrazabicyclo[3.3.0]oct-2-en-4-yl)-acetamide
SMILES [?]:
c1ccc(cc1)N2C(=O)C3C(C2=O)N(N=N3)CC(=O)Nc4ccc(cc4)Cl
InChi [?]:
InChI=1/C18H14ClN5O3/c19-11-6-8-12(9-7-11)20-14(25)10-23-16-15(21-22-23)17(26)24(18(16)27)13-4-2-1-3-5-13/h1-9,15-16H,10H2,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,23,25,22,26,17,24,21,4,18,10,11,8,12,27,20,16,15,14,7,19,9,13/E:(2,3)(4,5)(6,7)(8,9)/rA:27cCCCCCCNCOCCCONNNCCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s7s11;d12;s11;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14ClN5O3 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.09474 |
Area: | 582.402 |
Solvation: | -5.4653 |
Coulombic: | -49.2127 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.788 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 0.77 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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