Chemical ID: 4911496

CCOC(=O)Nc1nc2ccn(c2s1)C
Chemical ID:
4911496
Name [?]:
ethyl (4-methyl-6-thia-4,8-diazabicyclo[3.3.0]octa-2,7,9-trien-7-yl)aminoformate
SMILES [?]:
CCOC(=O)Nc1nc2ccn(c2s1)C
InChi [?]:
InChI=1/C9H11N3O2S/c1-3-14-9(13)11-8-10-6-4-5-12(2)7(6)15-8/h4-5H,3H2,1-2H3,(H,10,11,13)
InChi Info:
AuxInfo=1/1/N:1,15,2,10,11,9,13,7,4,8,6,12,5,3,14/rA:15nCCOCONCNCCCNCSC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d9s12;s7s13;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H11N3O2S
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:7.92042
Area:403.856
Solvation:-2.17598
Coulombic:-44.7118
Bond Count [?]
All:16
Single:12
Double:4
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:225.269
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.22
LogP (Chemaxon):2.83

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