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Chemical ID: 5809852
Chemical ID:
5809852
Name [?]:
N-(1-ethyl-1-methyl-prop-2-ynyl)-2-[5-(p-tolyl)tetrazol-2-yl]-acetamide
SMILES [?]:
CCC(C)(C#C)NC(=O)Cn1nc(nn1)c2ccc(cc2)C
InChi [?]:
InChI=1/C16H19N5O/c1-5-16(4,6-2)17-14(22)11-21-19-15(18-20-21)13-9-7-12(3)8-10-13/h1,7-10H,6,11H2,2-4H3,(H,17,22)
InChi Info:
AuxInfo=1/1/N:6,1,22,4,5,2,18,20,17,21,10,19,16,8,13,3,7,14,12,15,11,9/E:(7,8)(9,10)/rA:22cCCCCCCNCOCNNCNNCCCCCCC/rB:s1;s2;s3;s3;t5;s3;s7;d8;s8;s10;s11;d12;s13;s11d14;s13;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N5O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2383 |
Area: | 524.778 |
Solvation: | -2.88111 |
Coulombic: | -29.5902 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.355 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.09 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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