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Chemical ID: 3938013
Chemical ID:
3938013
Name [?]:
1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-2-[[5-(2-furyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILES [?]:
COCCn1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccco4
InChi [?]:
InChI=1/C19H19N3O5S/c1-24-8-6-22-18(16-3-2-7-25-16)20-21-19(22)28-12-14(23)13-4-5-15-17(11-13)27-10-9-26-15/h2-5,7,11H,6,8-10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,15,16,4,27,3,22,21,19,11,14,12,17,24,18,6,9,7,8,5,13,2,28,23,20,10/rA:28nCOCCNCNNCSCCOCCCCCCOCCOCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s6;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09223 |
Area: | 624.879 |
Solvation: | -6.52973 |
Coulombic: | -51.5871 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 401.437 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.25 |
LogP (Chemaxon): | 1.38 |
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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