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Chemical ID: 6875355
Chemical ID:
6875355
Name [?]:
propyl 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 [?]:
CCCOC(=O)C(CC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
InChi [?]:
InChI=1/C21H24N2O3S/c1-5-11-26-21(25)16(6-2)23-12-22-19-18(20(23)24)17(14(4)27-19)15-9-7-13(3)8-10-15/h7-10,12,16H,5-6,11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,9,27,20,2,8,23,25,22,26,3,11,24,18,21,7,17,14,13,15,5,12,10,16,6,4,19/E:(7,8)(9,10)/rA:27cCCCOCOCCCNCNCCCOCCSCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s7;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s17;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O3S |
All Atoms: | 51 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4844 |
Area: | 606.222 |
Solvation: | -2.67116 |
Coulombic: | -43.3685 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.493 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.7 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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