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Chemical ID: 4443198

Chemical ID:

4443198

Name [?]:

2-[2-(4-bromophenoxy)acetyl]amino-5-chloro-benzoic acid

SMILES [?]:

c1cc(ccc1OCC(=O)Nc2ccc(cc2C(=O)O)Cl)Br

InChi [?]:

InChI=1/C15H11BrClNO4/c16-9-1-4-11(5-2-9)22-8-14(19)18-13-6-3-10(17)7-12(13)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)

InChi Info:

AuxInfo=1/1/N:2,4,14,1,5,13,16,8,3,15,6,17,12,9,18,22,21,11,10,19,20,7/E:(1,2)(4,5)(20,21)/rA:22nCCCCCCOCCONCCCCCCCOOClBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁BrClNO₄
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	9.14703
Area:	531.618
Solvation:	-4.14342
Coulombic:	-56.3701

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	384.609
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.35
LogP (Chemaxon):	4.35

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