ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4785315

Chemical ID:

4785315

Name [?]:

1-(4-fluorophenyl)-5-(5-methylisoxazol-3-yl)-tetrazole

SMILES [?]:

Cc1cc(no1)c2nnnn2c3ccc(cc3)F

InChi [?]:

InChI=1/C11H8FN5O/c1-7-6-10(14-18-7)11-13-15-16-17(11)9-4-2-8(12)3-5-9/h2-6H,1H3

InChi Info:

AuxInfo=1/0/N:1,14,16,13,17,3,2,15,12,4,7,18,8,5,9,10,11,6/E:(2,3)(4,5)/rA:18nCCCCNOCNNNNCCCCCCF/rB:s1;d2;s3;d4;s2s5;s4;d7;s8;d9;s7s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₈FN₅O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.08931
Area:	397.539
Solvation:	-2.84916
Coulombic:	-12.9959

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	245.213
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	1.57
LogP (Chemaxon):	2.28

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