Chemical ID: 4160154

CCC(C(=O)O)n1cnc2c(c1=O)c(c(s2)C)c3ccccc3
Chemical ID:
4160154
Name [?]:
2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)butanoic acid
SMILES [?]:
CCC(C(=O)O)n1cnc2c(c1=O)c(c(s2)C)c3ccccc3
InChi [?]:
InChI=1/C17H16N2O3S/c1-3-12(17(21)22)19-9-18-15-14(16(19)20)13(10(2)23-15)11-7-5-4-6-8-11/h4-9,12H,3H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,17,2,21,20,22,19,23,8,15,18,3,14,11,10,12,4,9,7,13,5,6,16/E:(5,6)(7,8)(21,22)/rA:23cCCCCOONCNCCCOCCSCCCCCCC/rB:s1;s2;s3;d4;s4;s3;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s15;s14;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16N2O3S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:9.84927
Area:502.8
Solvation:-2.72075
Coulombic:-50.5793
Bond Count [?]
All:25
Single:17
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:328.387
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:2.16
LogP (Chemaxon):3.19

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