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Chemical ID: 7322260
Chemical ID:
7322260
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-N-methyl-thiazol-2-amine
SMILES [?]:
CNc1nc(cs1)c2ccc3c(c2)OCCO3
InChi [?]:
InChI=1/C12H12N2O2S/c1-13-12-14-9(7-17-12)8-2-3-10-11(6-8)16-5-4-15-10/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,9,10,16,15,13,6,8,5,11,12,3,2,4,17,14,7/rA:17nCNCNCCSCCCCCCOCCO/rB:s1;s2;d3;s4;d5;s3s6;s5;s8;d9;s10;d11;d8s12;s12;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O2S |
All Atoms: | 29 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36805 |
Area: | 417.133 |
Solvation: | -3.06027 |
Coulombic: | -34.3849 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 248.302 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.12 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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