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Chemical ID: 5138255
Chemical ID:
5138255
Name [?]:
2-(1H-benzoimidazol-2-ylamino)-1H-imidazole-4,5-dione
SMILES [?]:
c1ccc2c(c1)[nH]c(n2)NC3=NC(=O)C(=O)N3
InChi [?]:
InChI=1/C10H7N5O2/c16-7-8(17)14-10(13-7)15-9-11-5-3-1-2-4-6(5)12-9/h1-4H,(H3,11,12,13,14,15,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,4,13,15,8,11,7,9,12,17,10,14,16/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)/rA:17nCCCCCCNCNNCNCOCON/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s8;s10;d11;s12;d13;s13;d15;s11s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7N5O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24364 |
Area: | 394.082 |
Solvation: | -2.6084 |
Coulombic: | -67.8498 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 229.195 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.27 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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