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Chemical ID: 4159242
Chemical ID:
4159242
Name [?]:
7-(4-methoxyphenyl)-4-(1-piperidylcarbonylmethyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-5-one
SMILES [?]:
COc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)N4CCCCC4
InChi [?]:
InChI=1/C20H21N3O3S/c1-26-15-7-5-14(6-8-15)16-12-27-19-18(16)20(25)23(13-21-19)11-17(24)22-9-3-2-4-10-22/h5-8,12-13H,2-4,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,5,7,4,8,23,27,19,10,17,6,3,9,20,13,12,14,18,22,16,21,15,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:27nCOCCCCCCCCSCCCONCNCCONCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;d20;s20;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.57944 |
Area: | 575.221 |
Solvation: | -4.80109 |
Coulombic: | -45.1421 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 383.465 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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