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Chemical ID: 5213825
Chemical ID:
5213825
Name [?]:
2,2-dimethyl-3-oxido-benzoimidazole 1-oxide
SMILES [?]:
CC1([N+](=O)[C-]2C=CC=CC2=[N+]1[O-])C
InChi [?]:
InChI=1/C9H10N2O2/c1-9(2)10(12)7-5-3-4-6-8(7)11(9)13/h3-6H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,7,8,6,9,5,10,2,3,11,4,12/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:10.5,11.5/rA:13cCCN+OC-CCCCCN+O-C/rB:s1;s2;d3;s3;s5;d6;s7;d8;s5s9;s2d10;s11;s2;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10N2O2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -2.10746 |
Area: | 329.293 |
Solvation: | -10.3398 |
Coulombic: | -12.1478 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 178.188 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.88 |
LogP (Chemaxon): | -1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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