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Chemical ID: 6835206
Chemical ID:
6835206
Name [?]:
benzyl 2-(8-ethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)propanoate
SMILES [?]:
CCc1cc2c(s1)ncn(c2=O)C(C)C(=O)OCc3ccccc3
InChi [?]:
InChI=1/C18H18N2O3S/c1-3-14-9-15-16(24-14)19-11-20(17(15)21)12(2)18(22)23-10-13-7-5-4-6-8-13/h4-9,11-12H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,22,21,23,20,24,4,18,9,13,19,3,5,6,11,15,8,10,12,16,17,7/E:(5,6)(7,8)/rA:24cCCCCCCSNCNCOCCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;s13;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3S |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3296 |
Area: | 563.234 |
Solvation: | -2.75124 |
Coulombic: | -43.4754 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 342.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.23 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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