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Chemical ID: 7313918
Chemical ID:
7313918
Name [?]:
2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)ethanone
SMILES [?]:
C=CCn1c(nnc1SCC(=O)c2ccc3c(c2)OCCO3)c4ccncc4
InChi [?]:
InChI=1/C20H18N4O3S/c1-2-9-24-19(14-5-7-21-8-6-14)22-23-20(24)28-13-16(25)15-3-4-17-18(12-15)27-11-10-26-17/h2-8,12H,1,9-11,13H2
InChi Info:
AuxInfo=1/0/N:1,2,14,15,24,28,25,27,3,21,20,18,10,23,13,11,16,17,5,8,26,6,7,4,12,22,19,9/E:(5,6)(7,8)/rA:28nCCCNCNNCSCCOCCCCCCOCCOCCCNCC/rB:d1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s5;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N4O3S |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.9385 |
Area: | 603.123 |
Solvation: | -5.13958 |
Coulombic: | -41.8358 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 394.448 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.1 |
LogP (Chemaxon): | 2.03 |
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.
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