ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6641501

Chemical ID:

6641501

Name [?]:

8-allyl-2-imino-chromene-3-carbonitrile

SMILES [?]:

C=CCc1cccc2c1oc(=N)c(c2)C#N

InChi [?]:

InChI=1/C13H10N2O/c1-2-4-9-5-3-6-10-7-11(8-14)13(15)16-12(9)10/h2-3,5-7,15H,1,4H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,7,14,15,4,8,13,9,11,16,12,10/rA:16nCCCCCCCCCOCNCCCN/rB:d1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;w11;s11;s8d13;s13;t15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀N₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.09002
Area:	397.197
Solvation:	-1.8399
Coulombic:	-26.2885

Bond Count [?]

All:	17
Single:	10
Double:	6
Rotors:	2
Chiral:	1
Rigid Segments:	2

Chemical Properties

Molecular Weight:	210.231
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.9
LogP (Chemaxon):	3.15

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