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Chemical ID: 4344984

Chemical ID:

4344984

Name [?]:

2-butanoylamino-5-chloro-benzoic acid

SMILES [?]:

CCCC(=O)Nc1ccc(cc1C(=O)O)Cl

InChi [?]:

InChI=1/C11H12ClNO3/c1-2-3-10(14)13-9-5-4-7(12)6-8(9)11(15)16/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,3,9,8,11,10,12,7,4,13,16,6,5,14,15/E:(15,16)/rA:16nCCCCONCCCCCCCOOCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;d13;s13;s10;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂ClNO₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.40621
Area:	421.379
Solvation:	-2.12826
Coulombic:	-48.2518

Bond Count [?]

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

Chemical Properties

Molecular Weight:	241.671
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.98
LogP (Chemaxon):	3.08

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