Chemical ID: 6887590

CCCOC(=O)C(CC)n1cnc2c(c1=O)cc(s2)c3ccccc3
Chemical ID:
6887590
Name [?]:
propyl 2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)butanoate
SMILES [?]:
CCCOC(=O)C(CC)n1cnc2c(c1=O)cc(s2)c3ccccc3
InChi [?]:
InChI=1/C19H20N2O3S/c1-3-10-24-19(23)15(4-2)21-12-20-17-14(18(21)22)11-16(25-17)13-8-6-5-7-9-13/h5-9,11-12,15H,3-4,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,8,23,22,24,21,25,3,17,11,20,14,7,18,13,15,5,12,10,16,6,4,19/E:(6,7)(8,9)/rA:25cCCCOCOCCCNCNCCCOCCSCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s7;s10;d11;s12;d13;s10s14;d15;s14;d17;s13s18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N2O3S
All Atoms:45
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:11.8713
Area:579.634
Solvation:-2.61955
Coulombic:-43.9747
Bond Count [?]
All:27
Single:19
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:356.44
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.09
LogP (Chemaxon):3.78

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Descriptor Annotations

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