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Chemical ID: 6851813
Chemical ID:
6851813
Name [?]:
ethyl 9-methyl-3-[3-(4-methylphenoxy)propyl]-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)CCCOc3ccc(cc3)C)C
InChi [?]:
InChI=1/C20H22N2O4S/c1-4-25-20(24)17-14(3)16-18(27-17)21-12-22(19(16)23)10-5-11-26-15-8-6-13(2)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,27,2,17,22,24,21,25,16,18,12,23,7,20,8,6,9,14,4,11,13,15,5,3,19,10/E:(6,7)(8,9)/rA:27nCCOCOCCCCSNCNCOCCCOCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s23;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4S |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5808 |
Area: | 624.845 |
Solvation: | -4.04028 |
Coulombic: | -49.5344 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 386.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.8 |
LogP (Chemaxon): | 3.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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