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Chemical ID: 6875300
Chemical ID:
6875300
Name [?]:
methyl 2-[7-(4-fluorophenyl)-8-methyl-5-oxo-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)c3ccc(cc3)F
InChi [?]:
InChI=1/C18H17FN2O3S/c1-4-13(18(23)24-3)21-9-20-16-15(17(21)22)14(10(2)25-16)11-5-7-12(19)8-6-11/h5-9,13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,7,2,20,24,21,23,9,16,19,22,3,15,12,11,13,4,25,10,8,14,5,6,17/E:(5,6)(7,8)/rA:25cCCCCOOCNCNCCCOCCSCCCCCCCF/rB:s1;s2;s3;d4;s4;s6;s3;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;s15;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17FN2O3S |
All Atoms: | 42 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.73641 |
Area: | 534.849 |
Solvation: | -3.63481 |
Coulombic: | -45.8159 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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