ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3992010

Chemical ID:

3992010

Name [?]:

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

SMILES [?]:

c1ccc(c(c1)C(=O)Nc2ccc(cc2)F)N

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,6,3,12,14,11,15,13,10,5,4,7,16,17,9,8/E:(5,6)(7,8)/rA:17nCCCCCCCONCCCCCCFN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s4;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.16747
Area:	394.952
Solvation:	-2.70633
Coulombic:	-42.6471

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:	2.77
LogP (Chemaxon):	3.11

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