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Chemical ID: 4776529

Chemical ID:

4776529

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-ylamino)-4-oxo-but-2-enoic acid

SMILES [?]:

c1cc2c(cc1NC(=O)C=CC(=O)O)OCCO2

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,2,10,11,17,16,5,6,3,4,8,12,7,9,13,14,18,15/E:(15,16)/rA:18nCCCCCCNCOCCCOOOCCO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;w10;s11;d12;s12;s4;s15;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	5.33894
Area:	416.867
Solvation:	-5.08273
Coulombic:	-61.6619

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	249.219
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	0.56
LogP (Chemaxon):	0.9

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