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Chemical ID: 6205011
Chemical ID:
6205011
Name [?]:
ethyl 3-(2-furylmethylcarbamoylmethyl)-4,9-dimethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)nc(n(c2=O)CC(=O)NCc3ccco3)C)C
InChi [?]:
InChI=1/C18H19N3O5S/c1-4-25-18(24)15-10(2)14-16(27-15)20-11(3)21(17(14)23)9-13(22)19-8-12-6-5-7-26-12/h5-7H,4,8-9H2,1-3H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,27,26,2,23,22,24,20,16,7,12,21,17,8,6,9,14,4,19,11,13,18,15,5,3,25,10/rA:27nCCOCOCCCCSNCNCOCCONCCCCCOCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;d21;s22;d23;s21s24;s12;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1147 |
Area: | 607.242 |
Solvation: | -5.06635 |
Coulombic: | -67.3609 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 389.427 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.1 |
LogP (Chemaxon): | 1.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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