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Chemical ID: 5375917
Chemical ID:
5375917
Name [?]:
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-pyrrolidin-1-ylphenyl)-acetamide
SMILES [?]:
COc1ccc(cc1)n2c(nnn2)SCC(=O)Nc3ccc(cc3)N4CCCC4
InChi [?]:
InChI=1/C20H22N6O2S/c1-28-18-10-8-17(9-11-18)26-20(22-23-24-26)29-14-19(27)21-15-4-6-16(7-5-15)25-12-2-3-13-25/h4-11H,2-3,12-14H2,1H3,(H,21,27)
InChi Info:
AuxInfo=1/1/N:1,27,28,20,24,21,23,5,7,4,8,26,29,15,19,22,6,3,16,10,18,11,12,13,25,9,17,2,14/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCOCCCCCCNCNNNSCCONCCCCCCNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s10;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N6O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3247 |
Area: | 639.415 |
Solvation: | -4.66066 |
Coulombic: | -39.3594 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 410.494 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.44 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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