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Chemical ID: 6261277
Chemical ID:
6261277
Name [?]:
None
SMILES [?]:
CCC(=O)Nc1nc2ccc3c(c2s1)nc(s3)C
InChi [?]:
InChI=1/C12H11N3OS2/c1-3-9(16)15-12-14-7-4-5-8-10(11(7)18-12)13-6(2)17-8/h4-5H,3H2,1-2H3,(H,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,18,2,9,10,16,8,11,3,12,13,6,15,7,5,4,17,14/rA:18nCCCONCNCCCCCCSNCSC/rB:s1;s2;d3;s3;s5;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s12;d15;s11s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N3OS2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.58794 |
Area: | 452.217 |
Solvation: | -2.71749 |
Coulombic: | -30.1652 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 277.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.21 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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