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Chemical ID: 3858259
Chemical ID:
3858259
Name [?]:
2-[5-(4-isobutoxyphenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILES [?]:
CC(C)COc1ccc(cc1)c2nnn(n2)CC(=O)NCc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H25N5O3/c1-15(2)14-29-19-10-6-17(7-11-19)21-23-25-26(24-21)13-20(27)22-12-16-4-8-18(28-3)9-5-16/h4-11,15H,12-14H2,1-3H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,3,29,23,27,8,10,24,26,7,11,21,17,4,2,22,9,25,6,18,12,20,13,16,14,15,19,28,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCOCCCCCCCNNNNCCONCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d12s15;s15;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N5O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0116 |
Area: | 668.921 |
Solvation: | -5.7114 |
Coulombic: | -41.9069 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 395.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.01 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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