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Chemical ID: 6873198
Chemical ID:
6873198
Name [?]:
sec-butyl 2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)propanoate
SMILES [?]:
CCC(C)OC(=O)C(C)n1cnc2c(c1=O)c(cs2)c3ccccc3
InChi [?]:
InChI=1/C19H20N2O3S/c1-4-12(2)24-19(23)13(3)21-11-20-17-16(18(21)22)15(10-25-17)14-8-6-5-7-9-14/h5-13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,9,2,23,22,24,21,25,18,11,3,8,20,17,14,13,15,6,12,10,16,7,5,19/E:(6,7)(8,9)/rA:25cCCCCOCOCCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s8;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.2564 |
Area: | 554.957 |
Solvation: | -2.61754 |
Coulombic: | -43.4195 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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