Chemical ID: 6901282

CCCCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(cc3)Cl
Chemical ID:
6901282
Name [?]:
butyl 2-[7-(4-chlorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetate
SMILES [?]:
CCCCOC(=O)Cn1cnc2c(c1=O)c(cs2)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H17ClN2O3S/c1-2-3-8-24-15(22)9-21-11-20-17-16(18(21)23)14(10-25-17)12-4-6-13(19)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,20,24,21,23,4,8,17,10,19,22,16,6,13,12,14,25,11,9,7,15,5,18/E:(4,5)(6,7)/rA:25nCCCCOCOCNCNCCCOCCSCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s16;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17ClN2O3S
All Atoms:42
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.5061
Area:585.378
Solvation:-3.12834
Coulombic:-42.5512
Bond Count [?]
All:27
Single:19
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:376.858
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.72
LogP (Chemaxon):3.95

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