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Chemical ID: 4930582

Chemical ID:

4930582

Name [?]:

5-amino-3,9-dioxo-7-phenyl-4-oxa-10-azabicyclo[4.4.0]deca-1,5-diene-2-carbonitrile

SMILES [?]:

c1ccc(cc1)C2CC(=O)Nc3c2c(oc(=O)c3C#N)N

InChi [?]:

InChI=1/C15H11N3O3/c16-7-10-13-12(14(17)21-15(10)20)9(6-11(19)18-13)8-4-2-1-3-5-8/h1-5,9H,6,17H2,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,8,19,4,7,18,9,13,12,14,16,20,21,11,10,17,15/E:(2,3)(4,5)/rA:21cCCCCCCCCCONCCCOCOCCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s7s12;d13;s14;s15;d16;d12s16;s18;t19;s14;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁N₃O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	7.17366
Area:	438.434
Solvation:	-3.78718
Coulombic:	-56.6732

Bond Count [?]

All:	23
Single:	15
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	281.266
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	0.4
LogP (Chemaxon):	1.41

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