ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6924329

Chemical ID:

6924329

Name [?]:

N-[(2-chlorophenyl)methyl]-3-fluoro-benzamide

SMILES [?]:

c1ccc(c(c1)CNC(=O)c2cccc(c2)F)Cl

InChi [?]:

InChI=1/C14H11ClFNO/c15-13-7-2-1-4-11(13)9-17-14(18)10-5-3-6-12(16)8-10/h1-8H,9H2,(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,2,13,6,12,14,3,16,7,11,5,15,4,9,18,17,8,10/rA:18nCCCCCCCNCOCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁ClFNO
All Atoms:	29
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.44595
Area:	441.463
Solvation:	-2.59064
Coulombic:	-28.0065

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	263.694
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.92
LogP (Chemaxon):	3.38

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