ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6699902

Chemical ID:

6699902

Name [?]:

4-(3-methoxyphenyl)amino-4-oxo-but-2-enoate

SMILES [?]:

COc1cccc(c1)NC(=O)C=CC(=O)[O-]

InChi [?]:

InChI=1/C11H11NO4/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-7H,1H3,(H,12,13)(H,14,15)/p-1

InChi Info:

AuxInfo=1/1/N:1,5,6,4,12,13,8,7,3,10,14,9,11,15,16,2/E:(14,15)/rA:16nCOCCCCCCNCOCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;w12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀NO_4-
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	-39.3027
Area:	394.071
Solvation:	-49.1545
Coulombic:	-20.0237

Bond Count [?]

All:	16
Single:	10
Double:	6
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	220.201
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	0.37
LogP (Chemaxon):	1.33

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