Chemical ID: 6877147

CC(C(=O)OC)n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
Chemical ID:
6877147
Name [?]:
methyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
CC(C(=O)OC)n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C18H18N2O5S/c1-10(18(22)25-4)20-9-19-16-15(17(20)21)12(8-26-16)11-5-6-13(23-2)14(7-11)24-3/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,24,6,18,19,22,15,8,2,17,14,20,21,11,10,12,3,9,7,13,4,25,23,5,16/rA:26cCCCOOCNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;d3;s3;s5;s2;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N2O5S
All Atoms:44
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:7.73945
Area:562.684
Solvation:-6.32765
Coulombic:-54.7135
Bond Count [?]
All:28
Single:20
Double:8
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:374.412
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.84
LogP (Chemaxon):2.25

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Descriptor Annotations

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