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Chemical ID: 6708107
Chemical ID:
6708107
Name [?]:
2-(2-methyl-5-nitro-3H-imidazol-1-yl)ethanol
SMILES [?]:
Cc1[nH+]cc(n1CCO)[N+](=O)[O-]
InChi [?]:
InChI=1/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,8,4,2,5,3,6,10,9,11,12/E:(11,12)/CRV:9.5/rA:12nCCN+CCNCCON+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s5;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C6H10N3O3+ |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -39.8613 |
Area: | 327.293 |
Solvation: | -48.0437 |
Coulombic: | -15.4081 |
Bond Count [?]
All: | 12 |
Single: | 9 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 172.162 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.2 |
LogP (Chemaxon): | -0.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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