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Chemical ID: 5350746
Chemical ID:
5350746
Name [?]:
2-[[4-amino-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILES [?]:
c1ccc(cc1)OCc2nnc(n2N)SCC(=O)N3CCCc4c3cccc4
InChi [?]:
InChI=1/C20H21N5O2S/c21-25-18(13-27-16-9-2-1-3-10-16)22-23-20(25)28-14-19(26)24-12-6-8-15-7-4-5-11-17(15)24/h1-5,7,9-11H,6,8,12-14,21H2
InChi Info:
AuxInfo=1/0/N:1,2,6,27,26,21,28,22,3,5,25,20,8,16,23,4,24,9,17,12,14,10,11,19,13,18,7,15/E:(2,3)(9,10)/rA:28nCCCCCCOCCNNCNNSCCONCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s13;s12;s15;s16;d17;s17;s19;s20;s21;s22;s19s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N5O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6959 |
Area: | 617.422 |
Solvation: | -4.73967 |
Coulombic: | -46.723 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.479 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.62 |
LogP (Chemaxon): | 2.15 |
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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