ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7198205

Chemical ID:

7198205

Name [?]:

5-[(4-iodophenoxy)methyl]furan-2-carbohydrazide

SMILES [?]:

c1cc(ccc1OCc2ccc(o2)C(=O)NN)I

InChi [?]:

InChI=1/C12H11IN2O3/c13-8-1-3-9(4-2-8)17-7-10-5-6-11(18-10)12(16)15-14/h1-6H,7,14H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:2,4,1,5,10,11,8,3,6,9,12,14,18,17,16,15,7,13/E:(1,2)(3,4)/rA:18nCCCCCCOCCCCCOCONNI/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;s9s12;s12;d14;s14;s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁IN₂O₃
All Atoms:	29
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.09604
Area:	476.769
Solvation:	-3.8232
Coulombic:	-44.9724

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	358.132
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	1.83
LogP (Chemaxon):	1.91

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