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Chemical ID: 4520499
Chemical ID:
4520499
Name [?]:
10-ethyl-4-methyl-8-(2-thienyl)-2,4,7,9,10-pentazabicyclo[4.4.0]deca-1,6,8-triene-3,5-dione
SMILES [?]:
CCn1c-2nc(=O)n(c(=O)c2nc(n1)c3cccs3)C
InChi [?]:
InChI=1/C12H11N5O2S/c1-3-17-10-8(11(18)16(2)12(19)14-10)13-9(15-17)7-5-4-6-20-7/h4-6H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,17,16,18,15,11,13,4,9,6,12,5,14,8,3,10,7,19/rA:20nCCNCNCONCOCNCNCCCCSC/rB:s1;s2;s3;d4;s5;d6;s6;s8;d9;s4s9;d11;s12;s3d13;s13;d15;s16;d17;s15s18;s8;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N5O2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.21631 |
Area: | 458.783 |
Solvation: | -2.25325 |
Coulombic: | -47.8869 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 289.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.07 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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