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Chemical ID: 6877118
Chemical ID:
6877118
Name [?]:
2-methoxyethyl 2-[7-(4-ethoxyphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)CC(=O)OCCOC)C
InChi [?]:
InChI=1/C20H22N2O5S/c1-4-26-15-7-5-14(6-8-15)17-13(2)28-19-18(17)20(24)22(12-21-19)11-16(23)27-10-9-25-3/h5-8,12H,4,9-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,27,2,6,8,5,9,25,24,20,18,11,7,4,21,10,14,13,15,19,17,22,16,26,3,23,12/E:(5,6)(7,8)/rA:28nCCOCCCCCCCCSCCCONCNCCOOCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s14;d15;s15;s17;s13d18;s17;s20;d21;s21;s23;s24;s25;s26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O5S |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.19153 |
Area: | 630.558 |
Solvation: | -6.57243 |
Coulombic: | -54.9164 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 402.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.75 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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