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Chemical ID: 4209487

Chemical ID:

4209487

Name [?]:

4-(benzo[1,3]dioxol-5-ylmethylamino)-4-oxo-but-2-enoic acid

SMILES [?]:

c1cc2c(cc1CNC(=O)C=CC(=O)O)OCO2

InChi [?]:

InChI=1/C12H11NO5/c14-11(3-4-12(15)16)13-6-8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H,13,14)(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,2,11,12,5,7,17,6,3,4,9,13,8,10,14,15,18,16/E:(15,16)/rA:18nCCCCCCCNCOCCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;w11;s12;d13;s13;s4;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁NO₅
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	5.68368
Area:	432.248
Solvation:	-5.12251
Coulombic:	-62.5005

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	249.219
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	0.84
LogP (Chemaxon):	0.89

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value