Chemical ID: 6835206

CCc1cc2c(s1)ncn(c2=O)C(C)C(=O)OCc3ccccc3
Chemical ID:
6835206
Name [?]:
benzyl 2-(8-ethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)propanoate
SMILES [?]:
CCc1cc2c(s1)ncn(c2=O)C(C)C(=O)OCc3ccccc3
InChi [?]:
InChI=1/C18H18N2O3S/c1-3-14-9-15-16(24-14)19-11-20(17(15)21)12(2)18(22)23-10-13-7-5-4-6-8-13/h4-9,11-12H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,22,21,23,20,24,4,18,9,13,19,3,5,6,11,15,8,10,12,16,17,7/E:(5,6)(7,8)/rA:24cCCCCCCSNCNCOCCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;d8;s9;s5s10;d11;s10;s13;s13;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N2O3S
All Atoms:42
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:11.3296
Area:563.234
Solvation:-2.75124
Coulombic:-43.4754
Bond Count [?]
All:26
Single:18
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:342.413
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.23
LogP (Chemaxon):3.32

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Descriptor Annotations

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