ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6511555

Chemical ID:

6511555

Name [?]:

3-[(3-chlorophenyl)carbamoyl-methyl-amino]propanoic acid

SMILES [?]:

CN(CCC(=O)O)C(=O)Nc1cccc(c1)Cl

InChi [?]:

InChI=1/C11H13ClN2O3/c1-14(6-5-10(15)16)11(17)13-9-4-2-3-8(12)7-9/h2-4,7H,5-6H2,1H3,(H,13,17)(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,13,14,12,4,3,16,15,11,5,8,17,10,2,6,7,9/E:(15,16)/rA:17nCNCCCOOCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s5;s2;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃ClN₂O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	8.48142
Area:	450.701
Solvation:	-2.78611
Coulombic:	-56.0823

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	256.685
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.22
LogP (Chemaxon):	1.84

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