ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4613474

Chemical ID:

4613474

Name [?]:

methyl 2-cyano-3-(1H-indol-3-yl)prop-2-enoate

SMILES [?]:

COC(=O)C(=Cc1c[nH]c2c1cccc2)C#N

InChi [?]:

InChI=1/C13H10N2O2/c1-17-13(16)9(7-14)6-10-8-15-12-5-3-2-4-11(10)12/h2-6,8,15H,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,12,15,6,16,8,5,7,11,10,3,17,9,4,2/rA:17nCOCOCCCCNCCCCCCCN/rB:s1;s2;d3;s3;w5;s6;d7;s8;s9;s7s10;d11;s12;d13;d10s14;s5;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀N₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.59209
Area:	410.477
Solvation:	-2.66984
Coulombic:	-33.8074

Bond Count [?]

All:	18
Single:	11
Double:	6
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	226.231
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.52
LogP (Chemaxon):	2.43

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