ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4315018

Chemical ID:

4315018

Name [?]:

3-fluoro-N-(4-hydroxyphenyl)-benzamide

SMILES [?]:

c1cc(cc(c1)F)C(=O)Nc2ccc(cc2)O

InChi [?]:

InChI=1/C13H10FNO2/c14-10-3-1-2-9(8-10)13(17)15-11-4-6-12(16)7-5-11/h1-8,16H,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,12,16,13,15,4,3,5,11,14,8,7,10,17,9/E:(4,5)(6,7)/rA:17nCCCCCCFCONCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀FNO₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.58187
Area:	401.664
Solvation:	-3.45974
Coulombic:	-41.4038

Bond Count [?]

All:	18
Single:	11
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	231.222
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.32
LogP (Chemaxon):	2.96

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