ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7447344

Chemical ID:

7447344

Name [?]:

4-amino-N-(4-fluorophenyl)-benzamide

SMILES [?]:

c1cc(ccc1C(=O)Nc2ccc(cc2)F)N

InChi [?]:

InChI=1/C13H11FN2O/c14-10-3-7-12(8-4-10)16-13(17)9-1-5-11(15)6-2-9/h1-8H,15H2,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,5,12,14,2,4,11,15,6,13,3,10,7,16,17,9,8/E:(1,2)(3,4)(5,6)(7,8)/rA:17nCCCCCCCONCCCCCCFN/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₁FN₂O
All Atoms:	28
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.31376
Area:	404.145
Solvation:	-2.78986
Coulombic:	-42.1343

Bond Count [?]

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

Chemical Properties

Molecular Weight:	230.238
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.34
LogP (Chemaxon):	2.46

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