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Chemical ID: 6873229
Chemical ID:
6873229
Name [?]:
propyl 2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)propanoate
SMILES [?]:
CCCOC(=O)C(C)n1cnc2c(c1=O)c(c(s2)C)c3ccccc3
InChi [?]:
InChI=1/C19H20N2O3S/c1-4-10-24-19(23)12(2)21-11-20-17-16(18(21)22)15(13(3)25-17)14-8-6-5-7-9-14/h5-9,11-12H,4,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,19,2,23,22,24,21,25,3,10,7,17,20,16,13,12,14,5,11,9,15,6,4,18/E:(6,7)(8,9)/rA:25cCCCOCOCCNCNCCCOCCSCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s7;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s17;s16;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4157 |
Area: | 564.091 |
Solvation: | -2.68661 |
Coulombic: | -43.1593 |
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: | 2.91 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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