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Chemical ID: 6519431

CC1=C(C(=O)N(C(=O)C1=CNc2cc3c(cc2[N+](=O)[O-])[nH]c(=O)[nH]3)Cc4ccccc4)C#N

Chemical ID:

6519431

Name [?]:

1-benzyl-4-methyl-5-[(6-nitro-2-oxo-1,3-dihydrobenzoimidazol-5-yl)aminomethylene]-2,6-dioxo-pyridine-3-carbonitrile

SMILES [?]:

CC1=C(C(=O)N(C(=O)C1=CNc2cc3c(cc2[N+](=O)[O-])[nH]c(=O)[nH]3)Cc4ccccc4)C#N

InChi [?]:

InChI=1/C22H16N6O5/c1-12-14(9-23)20(29)27(11-13-5-3-2-4-6-13)21(30)15(12)10-24-18-7-16-17(26-22(31)25-16)8-19(18)28(32)33/h2-8,10,24H,11H2,1H3,(H2,25,26,31)

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,31,13,16,32,10,25,2,26,3,9,14,15,12,17,4,7,22,33,11,24,21,6,18,5,8,23,19,20/E:(3,4)(5,6)(32,33)/CRV:28.5/rA:33nCCCCONCOCCNCCCCCCN+OO-NCONCCCCCCCCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s15;s21;d22;s14s22;s6;s25;s26;d27;s28;d29;d26s30;s3;t32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆N₆O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.40196
Area:	634.501
Solvation:	-8.46058
Coulombic:	-85.9534

Bond Count [?]

All:	36
Single:	23
Double:	12
Rotors:	5
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	444.4
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	1.74
LogP (Chemaxon):	3.52

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value