1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(1E,4E)-1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene]amino]guanidine;hydron;chloride

2.1.2 InChI

InChI=1S/C14H12N6O6.ClH/c15-14(16)18-17-9(1-3-10-5-7-12(25-10)19(21)22)2-4-11-6-8-13(26-11)20(23)24;/h1-8H,(H4,15,16,18);1H/b3-1+,4-2+;

2.1.3 InChI Key

ZEGPTFVBNBCAHZ-LMFJUDGVSA-N

2.1.4 Canonical SMILES

[H+].C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[N+](=O)[O-].[Cl-]

2.1.5 Isomeric SMILES

[H+].C1=C(OC(=C1)[N+](=O)[O-])/C=C/C(=NN=C(N)N)/C=C/C2=CC=C(O2)[N+](=O)[O-].[Cl-]

2.2 Create Date

2015-11-05

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₃ClN₆O₆
Molecular Weight	396.74 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	396.0585098 g/mol
Monoisotopic Mass	396.0585098 g/mol
Topological Polar Surface Area	195 A^2
Heavy Atom Count	27
Formal Charge	0
Complexity	601
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Nitrovin HCl