ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7117416

Chemical ID:

7117416

Name [?]:

4-(2-furylmethylamino)benzoic acid

SMILES [?]:

c1cc(oc1)CNc2ccc(cc2)C(=O)O

InChi [?]:

InChI=1/C12H11NO3/c14-12(15)9-3-5-10(6-4-9)13-8-11-2-1-7-16-11/h1-7,13H,8H2,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,10,12,9,13,5,6,11,8,3,14,7,15,16,4/E:(3,4)(5,6)(14,15)/rA:16nCCCOCCNCCCCCCCOO/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s11;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₃
All Atoms:	27
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	7.07693
Area:	407.145
Solvation:	-3.1017
Coulombic:	-46.2938

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	217.221
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	1.69
LogP (Chemaxon):	1.86

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value