ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4517140

Chemical ID:

4517140

Name [?]:

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

SMILES [?]:

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

InChi [?]:

InChI=1/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,14,15,13,16,7,17,9,6,8,12,11,4,18,10,5,3/rA:18nCCOCOCCCCNCCCCCCCN/rB:s1;s2;s3;d4;s4;w6;s7;d8;s9;s10;s8s11;d12;s13;d14;d11s15;s6;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.34397
Area:	436.677
Solvation:	-2.57295
Coulombic:	-34.1282

Bond Count [?]

All:	19
Single:	12
Double:	6
Rotors:	4
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	240.257
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.94
LogP (Chemaxon):	2.78

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