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Chemical ID: 7217426

Cn1c2ccccc2[nH+]c1NC(=O)c3ccn(n3)COc4ccc(cc4Cl)[N+](=O)[O-]

Chemical ID:

7217426

Name [?]:

1-[(2-chloro-4-nitro-phenoxy)methyl]-N-(1-methyl-3H-benzoimidazol-2-yl)-pyrazole-3-carboxamide

SMILES [?]:

Cn1c2ccccc2[nH+]c1NC(=O)c3ccn(n3)COc4ccc(cc4Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H15ClN6O4/c1-24-16-5-3-2-4-14(16)21-19(24)22-18(27)15-8-9-25(23-15)11-30-17-7-6-12(26(28)29)10-13(17)20/h2-10H,11H2,1H3,(H,21,22,27)/p+1

InChi Info:

AuxInfo=1/1/N:1,6,5,7,4,23,22,15,16,25,19,24,26,8,14,3,21,12,10,27,9,11,18,2,17,28,13,29,30,20/E:(28,29)/CRV:26.5/rA:30nCNCCCCCCN+CNCOCCCNNCOCCCCCCClN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2d9;s10;s11;d12;s12;s14;d15;s16;d14s17;s17;s19;s20;s21;d22;s23;d24;d21s25;s26;s24;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆ClN₆O₄₊
All Atoms:	46
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	-20.1675
Area:	649.158
Solvation:	-36.3965
Coulombic:	-50.1403

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.821
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.95
LogP (Chemaxon):	4.24

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value