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Chemical ID: 7425325
Chemical ID:
7425325
Name [?]:
3-prop-2-ynylsulfanyl-7-(3,4,5-trimethoxyphenyl)-2,4,10-triazabicyclo[4.4.0]deca-2,11-diene-5,9-dione
SMILES [?]:
COc1cc(cc(c1OC)OC)C2CC(=O)Nc3c2c(=O)[nH]c(n3)SCC#C
InChi [?]:
InChI=1/C19H19N3O5S/c1-5-6-28-19-21-17-15(18(24)22-19)11(9-14(23)20-17)10-7-12(25-2)16(27-4)13(8-10)26-3/h1,7-8,11H,6,9H2,2-4H3,(H2,20,21,22,23,24)
InChi Info:
AuxInfo=1/1/N:28,1,12,10,27,26,4,6,14,5,13,3,7,15,19,8,18,20,23,17,24,22,16,21,2,11,9,25/E:(2,3)(7,8)(12,13)(25,26)/rA:28cCOCCCCCCOCOCCCCONCCCONCNSCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;s13;s14;d15;s15;s17;s13d18;s19;d20;s20;s22;s18d23;s23;s25;s26;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O5S |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.89894 |
Area: | 596.898 |
Solvation: | -8.02351 |
Coulombic: | -68.0234 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | -0.05 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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