ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5131646

Chemical ID:

5131646

Name [?]:

1-[(4-iodophenyl)methyl]pyrrolidine-2-carboxylic acid

SMILES [?]:

c1cc(ccc1CN2CCCC2C(=O)O)I

InChi [?]:

InChI=1/C12H14INO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)

InChi Info:

AuxInfo=1/1/N:10,11,1,5,2,4,9,7,6,3,12,13,16,8,14,15/E:(3,4)(5,6)(15,16)/rA:16cCCCCCCCNCCCCCOOI/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s8s11;s12;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄INO₂
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	2

ZAP Information [?]

Total:	8.74438
Area:	422.881
Solvation:	-1.82764
Coulombic:	-33.8259

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	331.15
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.83
LogP (Chemaxon):	0.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value