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Chemical ID: 6699531
Chemical ID:
6699531
Name [?]:
4-(1-isopropyl-3H-benzoimidazol-2-yl)-1,2,5-oxadiazol-3-amine
SMILES [?]:
CC(C)n1c2ccccc2[nH+]c1c3c(non3)N
InChi [?]:
InChI=1/C12H13N5O/c1-7(2)17-9-6-4-3-5-8(9)14-12(17)10-11(13)16-18-15-10/h3-7H,1-2H3,(H2,13,16)/p+1
InChi Info:
AuxInfo=1/1/N:1,3,8,7,9,6,2,10,5,13,14,12,18,11,17,15,4,16/E:(1,2)/rA:18nCCCNCCCCCCN+CCCNONN/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s4d11;s12;s13;d14;s15;d13s16;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N5O+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -22.7814 |
Area: | 406.003 |
Solvation: | -32.9315 |
Coulombic: | -21.1749 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 244.273 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 3.12 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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