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Chemical ID: 6875356
Chemical ID:
6875356
Name [?]:
methyl 2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCC(C(=O)OC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-5-14(19(23)24-4)21-10-20-17-16(18(21)22)15(12(3)25-17)13-8-6-11(2)7-9-13/h6-10,14H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,18,7,2,21,23,20,24,9,22,16,19,3,15,12,11,13,4,10,8,14,5,6,17/E:(6,7)(8,9)/rA:25cCCCCOOCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s3;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;s15;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9419 |
Area: | 550.49 |
Solvation: | -2.82036 |
Coulombic: | -42.5614 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.92 |
LogP (Chemaxon): | 3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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