ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5642891

Chemical ID:

5642891

Name [?]:

7-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-8-yl)-1,6-diazabicyclo[3.3.0]octa-5,7-diene

SMILES [?]:

c1cc2c(cc1c3cn4c(n3)CCC4)OCCO2

InChi [?]:

InChI=1/C14H14N2O2/c1-2-14-15-11(9-16(14)5-1)10-3-4-12-13(8-10)18-7-6-17-12/h3-4,8-9H,1-2,5-7H2

InChi Info:

AuxInfo=1/0/N:13,12,1,2,14,17,16,5,8,6,7,3,4,10,11,9,18,15/rA:18nCCCCCCCCNCNCCCOCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;s9s13;s4;s15;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₄N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.02992
Area:	412.692
Solvation:	-3.28739
Coulombic:	-26.7916

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	242.273
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.36
LogP (Chemaxon):	1.82

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