ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6149301

Chemical ID:

6149301

Name [?]:

6-(3-iodobenzoyl)aminohexanoic acid

SMILES [?]:

c1cc(cc(c1)I)C(=O)NCCCCCC(=O)O

InChi [?]:

InChI=1/C13H16INO3/c14-11-6-4-5-10(9-11)13(18)15-8-3-1-2-7-12(16)17/h4-6,9H,1-3,7-8H2,(H,15,18)(H,16,17)

InChi Info:

AuxInfo=1/1/N:13,14,12,1,2,6,15,11,4,3,5,16,8,7,10,17,18,9/E:(16,17)/rA:18nCCCCCCICONCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s13;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆INO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0272
Area:	513.3
Solvation:	-2.80534
Coulombic:	-48.7123

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	361.176
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.11
LogP (Chemaxon):	2.7

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