Chemical ID: 6877162

COc1ccc(cc1OC)c2csc3c2c(=O)n(cn3)CC(=O)OC
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

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Descriptor Annotations

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