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Chemical ID: 5378534
Chemical ID:
5378534
Name [?]:
N-(3,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-acetamide
SMILES [?]:
Cc1cc(cc(c1)NC(=O)CSc2nnnn2c3ccc(cc3)OC)C
InChi [?]:
InChI=1/C18H19N5O2S/c1-12-8-13(2)10-14(9-12)19-17(24)11-26-18-20-21-22-23(18)15-4-6-16(25-3)7-5-15/h4-10H,11H2,1-3H3,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,26,25,19,23,20,22,3,7,5,11,2,4,6,18,21,9,13,8,14,15,16,17,10,24,12/E:(1,2)(4,5)(6,7)(9,10)(12,13)/rA:26nCCCCCCCNCOCSCNNNNCCCCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N5O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8593 |
Area: | 594.701 |
Solvation: | -4.0082 |
Coulombic: | -33.7291 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 369.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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