Chemical ID: 6873236

CCC(C(=O)OC)n1cnc2c(c1=O)c(c(s2)C)c3ccccc3
Chemical ID:
6873236
Name [?]:
methyl 2-(8-methyl-5-oxo-7-phenyl-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)c3ccccc3
InChi [?]:
InChI=1/C18H18N2O3S/c1-4-13(18(22)23-3)20-10-19-16-15(17(20)21)14(11(2)24-16)12-8-6-5-7-9-12/h5-10,13H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,7,2,22,21,23,20,24,9,16,19,3,15,12,11,13,4,10,8,14,5,6,17/E:(6,7)(8,9)/rA:24cCCCCOOCNCNCCCOCCSCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s3;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s16;s15;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H18N2O3S
All Atoms:42
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:10.3822
Area:527.815
Solvation:-2.8132
Coulombic:-42.8217
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:342.413
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.49
LogP (Chemaxon):3.22

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Descriptor Annotations

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