ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5567406

Chemical ID:

5567406

Name [?]:

5-chloro-3-methyl-4-nitro-1-phenyl-pyrazole

SMILES [?]:

Cc1c(c(n(n1)c2ccccc2)Cl)[N+](=O)[O-]

InChi [?]:

InChI=1/C10H8ClN3O2/c1-7-9(14(15)16)10(11)13(12-7)8-5-3-2-4-6-8/h2-6H,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,11,8,12,2,7,3,4,13,6,5,14,15,16/E:(3,4)(5,6)(15,16)/CRV:14.5/rA:16nCCCCNNCCCCCCClN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₈ClN₃O₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	4.07999
Area:	397.302
Solvation:	-5.85256
Coulombic:	-19.8791

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	237.642
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.03
LogP (Chemaxon):	2.26

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