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Chemical ID: 5162916
Chemical ID:
5162916
Name [?]:
ethyl 2-[7-(3,4-dimethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C18H18N2O3S/c1-4-23-15(21)8-20-10-19-17-16(18(20)22)14(9-24-17)13-6-5-11(2)12(3)7-13/h5-7,9-10H,4,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,23,2,19,18,22,6,15,8,20,21,17,14,4,11,10,12,9,7,5,13,3,16/rA:24nCCOCOCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2197 |
Area: | 539.539 |
Solvation: | -3.26877 |
Coulombic: | -41.123 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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