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Chemical ID: 6693642

Chemical ID:

6693642

Name [?]:

5-methoxy-3-(2-nitrovinyl)-1H-indole

SMILES [?]:

COc1ccc2c(c1)c(c[nH]2)C=CN(=O)=O

InChi [?]:

InChI=1/C11H10N2O3/c1-16-9-2-3-11-10(6-9)8(7-12-11)4-5-13(14)15/h2-7,12H,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,12,13,8,10,9,3,7,6,11,14,15,16,2/E:(14,15)/CRV:13.5/rA:16nCOCCCCCCCCNCCNOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s6s10;s9;w12;s13;d14;d14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₂O₃
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	0.094822
Area:	381.041
Solvation:	-9.43121
Coulombic:	-26.6335

Bond Count [?]

All:	17
Single:	10
Double:	7
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	218.209
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	2.17
LogP (Chemaxon):	2.6

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