Chemical ID: 7425325

COc1cc(cc(c1OC)OC)C2CC(=O)Nc3c2c(=O)[nH]c(n3)SCC#C
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

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Descriptor Annotations

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