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Chemical ID: 6909517
Chemical ID:
6909517
Name [?]:
ethyl 3-(2-isopropoxyethoxycarbonylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)OCCOC(C)C)C
InChi [?]:
InChI=1/C17H22N2O6S/c1-5-23-17(22)14-11(4)13-15(26-14)18-9-19(16(13)21)8-12(20)25-7-6-24-10(2)3/h9-10H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,25,26,2,21,20,16,12,23,7,17,8,6,9,14,4,11,13,18,15,5,3,22,19,10/E:(2,3)/rA:26nCCOCOCCCCSNCNCOCCOOCCOCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;s21;s22;s23;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N2O6S |
All Atoms: | 48 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0921 |
Area: | 619.989 |
Solvation: | -5.40758 |
Coulombic: | -66.7674 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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