Chemical ID: 4161526

Cc1ccc(cc1C)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)O)C
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

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Descriptor Annotations

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