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Chemical ID: 4161526
Chemical ID:
4161526
Name [?]:
2-[7-(3,4-dimethylphenyl)-8-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoic acid
SMILES [?]:
Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)O)C
InChi [?]:
InChI=1/C18H18N2O3S/c1-9-5-6-13(7-10(9)2)14-12(4)24-16-15(14)17(21)20(8-19-16)11(3)18(22)23/h5-8,11H,1-4H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,8,20,24,3,4,6,17,2,7,19,10,5,9,13,12,14,21,18,16,15,22,23,11/E:(22,23)/rA:24cCCCCCCCCCCSCCCONCNCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;s11;s9d12;s13;d14;s14;s16;s12d17;s16;s19;s19;d21;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2715 |
Area: | 524.422 |
Solvation: | -2.83902 |
Coulombic: | -49.572 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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