ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4718048

Chemical ID:

4718048

Name [?]:

(3-methylimidazol-4-yl)methyl 4-chlorobenzoate

SMILES [?]:

Cn1cncc1COC(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C12H11ClN2O2/c1-15-8-14-6-11(15)7-17-12(16)9-2-4-10(13)5-3-9/h2-6,8H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,16,13,15,5,7,3,11,14,6,9,17,4,2,10,8/E:(2,3)(4,5)/rA:17nCNCNCCCOCOCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁ClN₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.69875
Area:	440.577
Solvation:	-2.31566
Coulombic:	-31.7728

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	250.681
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.54
LogP (Chemaxon):	1.61

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