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Chemical ID: 6835226
Chemical ID:
6835226
Name [?]:
7-(4-ethoxyphenyl)-4-(1-methyl-2-oxo-propyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)C
InChi [?]:
InChI=1/C18H18N2O3S/c1-4-23-14-7-5-13(6-8-14)15-9-24-17-16(15)18(22)20(10-19-17)11(2)12(3)21/h5-11H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,24,2,6,8,5,9,11,18,20,22,7,4,10,14,13,15,19,17,23,16,3,12/E:(5,6)(7,8)/rA:24cCCOCCCCCCCCSCCCONCNCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3S |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.07568 |
Area: | 535.133 |
Solvation: | -4.30265 |
Coulombic: | -36.6153 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 342.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.56 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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