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Chemical ID: 6873236
Chemical ID:
6873236
Name [?]:
methyl 2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)butanoate
SMILES [?]:
CCC(C(=O)OC)n1cnc2c(c1=O)c(c(s2)C)c3ccccc3
InChi [?]:
InChI=1/C18H18N2O3S/c1-4-13(18(22)23-3)20-10-19-16-15(17(20)21)14(11(2)24-16)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,7,2,22,21,23,20,24,9,16,19,3,15,12,11,13,4,10,8,14,5,6,17/E:(6,7)(8,9)/rA:24cCCCCOOCNCNCCCOCCSCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s3;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;s15;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O3S |
All Atoms: | 42 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3822 |
Area: | 527.815 |
Solvation: | -2.8132 |
Coulombic: | -42.8217 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 342.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.49 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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