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Chemical ID: 6897935
Chemical ID:
6897935
Name [?]:
2-[7-(4-ethylphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-phenyl-propanamide
SMILES [?]:
CCc1ccc(cc1)c2csc3c2c(=O)n(cn3)C(C)C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C23H21N3O2S/c1-3-16-9-11-17(12-10-16)19-13-29-22-20(19)23(28)26(14-24-22)15(2)21(27)25-18-7-5-4-6-8-18/h4-15H,3H2,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,20,2,27,26,28,25,29,4,8,5,7,10,17,19,3,6,24,9,13,21,12,14,18,23,16,22,15,11/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCCCCCCCSCCCONCNCCCONCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O2S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1899 |
Area: | 616.329 |
Solvation: | -3.21829 |
Coulombic: | -45.086 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 403.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.21 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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