ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6131646

Chemical ID:

6131646

Name [?]:

N-(4-fluorophenyl)-9H-purin-6-amine

SMILES [?]:

c1cc(ccc1Nc2c3c([nH]cn3)ncn2)F

InChi [?]:

InChI=1/C11H8FN5/c12-7-1-3-8(4-2-7)17-11-9-10(14-5-13-9)15-6-16-11/h1-6H,(H2,13,14,15,16,17)

InChi Info:

AuxInfo=1/1/N:2,4,1,5,12,15,3,6,9,10,8,17,13,11,14,16,7/E:(1,2)(3,4)/rA:17nCCCCCCNCCCNCNNCNF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;s11;s9d12;s10;d14;d8s15;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈FN₅
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	6.92618
Area:	381.106
Solvation:	-2.60147
Coulombic:	-42.9262

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	229.213
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	1.85
LogP (Chemaxon):	1.93

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