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Chemical ID: 6877162
Chemical ID:
6877162
Name [?]:
methyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)OC
InChi [?]:
InChI=1/C17H16N2O5S/c1-22-12-5-4-10(6-13(12)23-2)11-8-25-16-15(11)17(21)19(9-18-16)7-14(20)24-3/h4-6,8-9H,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,10,25,5,4,7,21,12,19,6,11,3,8,22,15,14,16,20,18,23,17,2,9,24,13/rA:25nCOCCCCCCOCCCSCCCONCNCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s15;d16;s16;s18;s14d19;s18;s21;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O5S |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.86963 |
Area: | 544.882 |
Solvation: | -6.75241 |
Coulombic: | -53.6859 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 360.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.31 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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