Chemical ID: 6154701

CCCCn1cnc2c(c1=O)c(c(s2)C(=O)O)C
Chemical ID:
6154701
Name [?]:
4-butyl-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylic acid
SMILES [?]:
CCCCn1cnc2c(c1=O)c(c(s2)C(=O)O)C
InChi [?]:
InChI=1/C12H14N2O3S/c1-3-4-5-14-6-13-10-8(11(14)15)7(2)9(18-10)12(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,18,2,3,4,6,12,9,13,8,10,15,7,5,11,16,17,14/E:(16,17)/rA:18nCCCCNCNCCCOCCSCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s13;d15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14N2O3S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.71733
Area:442.833
Solvation:-2.3535
Coulombic:-49.4634
Bond Count [?]
All:19
Single:14
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:266.317
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:0.89
LogP (Chemaxon):1.9

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue