ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6725625

Chemical ID:

6725625

Name [?]:

5-(4-bromophenyl)amino-5-oxo-pentanoate

SMILES [?]:

c1cc(ccc1NC(=O)CCCC(=O)[O-])Br

InChi [?]:

InChI=1/C11H12BrNO3/c12-8-4-6-9(7-5-8)13-10(14)2-1-3-11(15)16/h4-7H,1-3H2,(H,13,14)(H,15,16)/p-1

InChi Info:

AuxInfo=1/1/N:11,10,12,2,4,1,5,3,6,8,13,16,7,9,14,15/E:(4,5)(6,7)(15,16)/rA:16nCCCCCCNCOCCCCOO-Br/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;d13;s13;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₁BrNO_3-
All Atoms:	27
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-34.005
Area:	431.325
Solvation:	-44.7881
Coulombic:	-17.9104

Bond Count [?]

All:	16
Single:	11
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	285.114
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.32
LogP (Chemaxon):	2.35

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