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Chemical ID: 4911496
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
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Experimental Annotations
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Descriptor Annotations
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