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Chemical ID: 6887590
Chemical ID:
6887590
Name [?]:
propyl 2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)butanoate
SMILES [?]:
CCCOC(=O)C(CC)n1cnc2c(c1=O)cc(s2)c3ccccc3
InChi [?]:
InChI=1/C19H20N2O3S/c1-3-10-24-19(23)15(4-2)21-12-20-17-14(18(21)22)11-16(25-17)13-8-6-5-7-9-13/h5-9,11-12,15H,3-4,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,8,23,22,24,21,25,3,17,11,20,14,7,18,13,15,5,12,10,16,6,4,19/E:(6,7)(8,9)/rA:25cCCCOCOCCCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s7;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8713 |
Area: | 579.634 |
Solvation: | -2.61955 |
Coulombic: | -43.9747 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.09 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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