Chemical ID: 6729176

c1cc(ccc1c2[nH]c3ccc(cc3[nH+]2)[N+](=O)[O-])N
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

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