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Chemical ID: 6877144
Chemical ID:
6877144
Name [?]:
isopropyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CC(C)OC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C19H20N2O5S/c1-11(2)26-16(22)8-21-10-20-18-17(19(21)23)13(9-27-18)12-5-6-14(24-3)15(7-12)25-4/h5-7,9-11H,8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,27,25,19,20,23,7,16,9,2,18,15,21,22,5,12,11,13,10,8,6,14,26,24,4,17/E:(1,2)/rA:27nCCCOCOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s2;s4;d5;s5;s7;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s15;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O5S |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.21635 |
Area: | 590.546 |
Solvation: | -6.5473 |
Coulombic: | -54.2565 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 388.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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