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Chemical ID: 6491544

Chemical ID:

6491544

Name [?]:

[4-(carboxymethyl)phenyl]-bis(2-chloroethyl)ammonium

SMILES [?]:

c1cc(ccc1CC(=O)O)[NH+](CCCl)CCCl

InChi [?]:

InChI=1/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)/p+1

InChi Info:

AuxInfo=1/1/N:1,5,2,4,13,16,12,15,7,6,3,8,14,17,11,9,10/E:(1,2)(3,4)(5,6)(7,8)(13,14)(16,17)/rA:17nCCCCCCCCOON+CCClCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s3;s11;s12;s13;s11;s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆Cl₂NO₂₊
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	-22.2182
Area:	476.299
Solvation:	-34.1256
Coulombic:	7.77584

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	277.166
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	3.19
LogP (Chemaxon):	3.35

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value