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Chemical ID: 4159078
Chemical ID:
4159078
Name [?]:
ethyl 9-methyl-3-(morpholinocarbonylmethyl)-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)N3CCOCC3)C
InChi [?]:
InChI=1/C16H19N3O5S/c1-3-24-16(22)13-10(2)12-14(25-13)17-9-19(15(12)21)8-11(20)18-4-6-23-7-5-18/h9H,3-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,20,24,21,23,16,12,7,17,8,6,9,14,4,11,19,13,18,15,5,22,3,10/E:(4,5)(6,7)/rA:25nCCOCOCCCCSNCNCOCCONCCOCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;s21;s22;s19s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H19N3O5S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58076 |
Area: | 558.078 |
Solvation: | -5.3712 |
Coulombic: | -63.9042 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.405 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | -0.81 |
LogP (Chemaxon): | -0.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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