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Chemical ID: 4910479
Chemical ID:
4910479
Name [?]:
2-[hydroxy-(5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl)-methyl]-5-methoxy-1H-imidazole-4-carbonitrile
SMILES [?]:
CC1(OCC(C(O1)C(c2[nH]c(c(n2)C#N)OC)O)O)C
InChi [?]:
InChI=1/C12H17N3O5/c1-12(2)19-5-7(16)9(20-12)8(17)10-14-6(4-13)11(15-10)18-3/h7-9,16-17H,5H2,1-3H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,20,17,14,4,12,5,8,6,9,11,2,15,13,10,19,18,16,3,7/E:(1,2)/rA:20cCCOCCCOCCNCCNCNOCOOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;s10;d11;d9s12;s12;t14;s11;s16;s8;s5;s2;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17N3O5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 3.15131 |
Area: | 458.718 |
Solvation: | -8.31664 |
Coulombic: | -75.8601 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 2 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 283.281 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -0.06 |
LogP (Chemaxon): | -0.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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