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Chemical ID: 6378420

Chemical ID:

6378420

Name [?]:

dimethyl 2-(3-chloropropanoylamino)benzene-1,4-dicarboxylate

SMILES [?]:

COC(=O)c1ccc(c(c1)NC(=O)CCCl)C(=O)OC

InChi [?]:

InChI=1/C13H14ClNO5/c1-19-12(17)8-3-4-9(13(18)20-2)10(7-8)15-11(16)5-6-14/h3-4,7H,5-6H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,20,6,7,14,15,10,5,8,9,12,3,17,16,11,13,4,18,2,19/rA:20nCOCOCCCCCCNCOCCClCOOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;s15;s8;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₄ClNO₅
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.08033
Area:	502.552
Solvation:	-3.48346
Coulombic:	-58.7959

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	299.707
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.17
LogP (Chemaxon):	1.89

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