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Chemical ID: 4836045
Chemical ID:
4836045
Name [?]:
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)CSc1nnnn1c2ccc(cc2)O
InChi [?]:
InChI=1/C13H17N5O2S/c1-13(2,3)14-11(20)8-21-12-15-16-17-18(12)9-4-6-10(19)7-5-9/h4-7,19H,8H2,1-3H3,(H,14,20)
InChi Info:
AuxInfo=1/1/N:1,3,4,16,20,17,19,8,15,18,6,10,2,5,11,12,13,14,21,7,9/E:(1,2,3)(4,5)(6,7)/rA:21nCCCCNCOCSCNNNNCCCCCCO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17N5O2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6053 |
Area: | 506.195 |
Solvation: | -3.04957 |
Coulombic: | -42.6596 |
Bond Count [?]
All: | 22 |
Single: | 16 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 307.373 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.14 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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