Chemical ID: 6875300

CCC(C(=O)OC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)F
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

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Descriptor Annotations

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