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Chemical ID: 6883162
Chemical ID:
6883162
Name [?]:
isobutyl 9-methyl-3-(morpholinocarbonylmethyl)-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)N3CCOCC3)sc1C(=O)OCC(C)C
InChi [?]:
InChI=1/C18H23N3O5S/c1-11(2)9-26-18(24)15-12(3)14-16(27-15)19-10-21(17(14)23)8-13(22)20-4-6-25-7-5-20/h10-11H,4-9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:26,27,1,14,18,15,17,10,24,6,25,2,11,3,20,4,8,21,5,13,7,12,9,22,16,23,19/E:(1,2)(4,5)(6,7)/rA:27nCCCCNCNCOCCONCCOCCSCCOOCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s4;d2s19;s20;d21;s21;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N3O5S |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64646 |
Area: | 601.371 |
Solvation: | -5.38782 |
Coulombic: | -64.7106 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.458 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | -0.15 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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