Chemical ID: 6875356

CCC(C(=O)OC)n1cnc2c(c1=O)c(c(s2)C)c3ccc(cc3)C
Chemical ID:
6875356
Name [?]:
methyl 2-[8-methyl-5-oxo-7-(p-tolyl)-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)C
InChi [?]:
InChI=1/C19H20N2O3S/c1-5-14(19(23)24-4)21-10-20-17-16(18(21)22)15(12(3)25-17)13-8-6-11(2)7-9-13/h6-10,14H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,18,7,2,21,23,20,24,9,22,16,19,3,15,12,11,13,4,10,8,14,5,6,17/E:(6,7)(8,9)/rA:25cCCCCOOCNCNCCCOCCSCCCCCCCC/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:C19H20N2O3S
All Atoms:45
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:10.9419
Area:550.49
Solvation:-2.82036
Coulombic:-42.5614
Bond Count [?]
All:27
Single:19
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:356.44
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.92
LogP (Chemaxon):3.69

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Descriptor Annotations

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