Chemical ID: 6876893

CCOCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)OC(C)C)C
Chemical ID:
6876893
Name [?]:
isopropyl 4-(2-ethoxyethoxycarbonylmethyl)-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCOCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C(=O)OC(C)C)C
InChi [?]:
InChI=1/C17H22N2O6S/c1-5-23-6-7-24-12(20)8-19-9-18-15-13(16(19)21)11(4)14(26-15)17(22)25-10(2)3/h9-10H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,26,2,4,5,9,11,23,17,7,14,18,13,15,20,12,10,8,16,21,3,6,22,19/E:(2,3)/rA:26nCCOCCOCOCNCNCCCOCCSCOOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;d20;s20;s22;s23;s23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22N2O6S
All Atoms:48
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.85981
Area:617.161
Solvation:-5.5692
Coulombic:-66.715
Bond Count [?]
All:27
Single:21
Double:6
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:382.432
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:0.68
LogP (Chemaxon):1.23

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Descriptor Annotations

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