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Chemical ID: 5171073
Chemical ID:
5171073
Name [?]:
methyl 2-[7-(4-ethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)OC
InChi [?]:
InChI=1/C17H16N2O4S/c1-3-23-12-6-4-11(5-7-12)13-9-24-16-15(13)17(21)19(10-18-16)8-14(20)22-2/h4-7,9-10H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,2,6,8,5,9,20,11,18,7,4,10,21,14,13,15,19,17,22,16,23,3,12/E:(4,5)(6,7)/rA:24nCCOCCCCCCCCSCCCONCNCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O4S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.76705 |
Area: | 536.356 |
Solvation: | -4.64185 |
Coulombic: | -47.7016 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.386 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.09 |
LogP (Chemaxon): | 2.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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