Chemical ID: 6887510

CCCCOC(=O)Cn1cnc2c(c1=O)c(c(s2)C)C
Chemical ID:
6887510
Name [?]:
butyl 2-(7,8-dimethyl-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(c(s2)C)C
InChi [?]:
InChI=1/C14H18N2O3S/c1-4-5-6-19-11(17)7-16-8-15-13-12(14(16)18)9(2)10(3)20-13/h8H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,19,2,3,4,8,10,16,17,6,13,12,14,11,9,7,15,5,18/rA:20nCCCCOCOCNCNCCCOCCSCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;s9s13;d14;s13;d16;s12s17;s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H18N2O3S
All Atoms:38
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.66871
Area:498.457
Solvation:-2.79272
Coulombic:-40.8891
Bond Count [?]
All:21
Single:16
Double:5
Rotors:6
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:294.37
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.24
LogP (Chemaxon):2.21

Name Annotations

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Descriptor Annotations

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