ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5612788

Chemical ID:

5612788

Name [?]:

3-chloro-6-(4-nitrophenyl)-pyridazine

SMILES [?]:

c1cc(ccc1c2ccc(nn2)Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C10H6ClN3O2/c11-10-6-5-9(12-13-10)7-1-3-8(4-2-7)14(15)16/h1-6H

InChi Info:

AuxInfo=1/0/N:1,5,2,4,8,9,6,3,7,10,13,12,11,14,15,16/E:(1,2)(3,4)(15,16)/CRV:14.5/rA:16nCCCCCCCCCCNNClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s10;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₆ClN₃O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	2.96954
Area:	407.768
Solvation:	-7.22467
Coulombic:	-16.4441

Bond Count [?]

All:	17
Single:	10
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	235.626
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.45
LogP (Chemaxon):	2.33

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