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Chemical ID: 6729176
Chemical ID:
6729176
Name [?]:
4-(5-nitro-1,3-dihydrobenzoimidazol-2-yl)aniline
SMILES [?]:
c1cc(ccc1c2[nH]c3ccc(cc3[nH+]2)[N+](=O)[O-])N
InChi [?]:
InChI=1/C13H10N4O2/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(18)19)7-12(11)16-13/h1-7H,14H2,(H,15,16)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,10,13,6,3,12,9,14,7,19,8,15,16,17,18/E:(1,2)(3,4)(18,19)/CRV:17.5/rA:19nCCCCCCCNCCCCCCN+N+OO-N/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;d7s14;s12;d16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N4O2+ |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.646 |
Area: | 438.208 |
Solvation: | -41.6012 |
Coulombic: | -26.0871 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 255.252 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.38 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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