ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4245304

Chemical ID:

4245304

Name [?]:

3-[1-[(2-chloro-6-fluoro-phenyl)methyl]benzoimidazol-2-yl]propan-1-ol

SMILES [?]:

c1ccc2c(c1)nc(n2Cc3c(cccc3Cl)F)CCCO

InChi [?]:

InChI=1/C17H16ClFN2O/c18-13-5-3-6-14(19)12(13)11-21-16-8-2-1-7-15(16)20-17(21)9-4-10-22/h1-3,5-8,22H,4,9-11H2

InChi Info:

AuxInfo=1/0/N:1,2,14,20,15,13,6,3,19,21,10,11,16,12,5,4,8,17,18,7,9,22/rA:22nCCCCCCNCNCCCCCCCClFCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s12;s8;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆ClFN₂O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.36635
Area:	461.355
Solvation:	-3.16752
Coulombic:	-33.9759

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	318.773
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	3.83
LogP (Chemaxon):	4.39

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