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Chemical ID: 6909518
Chemical ID:
6909518
Name [?]:
isopropyl 3-(2-isopropoxyethoxycarbonylmethyl)-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)OCCOC(C)C)sc1C(=O)OC(C)C
InChi [?]:
InChI=1/C18H24N2O6S/c1-10(2)24-6-7-25-13(21)8-20-9-19-16-14(17(20)22)12(5)15(27-16)18(23)26-11(3)4/h9-11H,6-8H2,1-5H3
InChi Info:
AuxInfo=1/0/N:18,19,26,27,1,15,14,10,6,17,25,2,11,3,21,4,8,22,5,7,12,9,23,16,13,24,20/E:(1,2)(3,4)/rA:27nCCCCNCNCOCCOOCCOCCCSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;s15;s16;s17;s17;s4;d2s20;s21;d22;s22;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N2O6S |
All Atoms: | 51 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5307 |
Area: | 636.535 |
Solvation: | -5.38264 |
Coulombic: | -67.0267 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 396.459 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.14 |
LogP (Chemaxon): | 1.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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