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Chemical ID: 6927399

Chemical ID:

6927399

Name [?]:

isopropyl 2-cyano-3-(3,5-dimethoxyphenyl)-prop-2-enoate

SMILES [?]:

CC(C)OC(=O)C(=Cc1cc(cc(c1)OC)OC)C#N

InChi [?]:

InChI=1/C15H17NO4/c1-10(2)20-15(17)12(9-16)5-11-6-13(18-3)8-14(7-11)19-4/h5-8,10H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,16,18,8,14,10,12,19,2,9,7,13,11,5,20,6,15,17,4/E:(1,2)(3,4)(6,7)(13,14)(18,19)/rA:20nCCCOCOCCCCCCCCOCOCCN/rB:s1;s2;s2;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s11;s17;s7;t19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇NO₄
All Atoms:	37
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.55474
Area:	488.808
Solvation:	-4.66545
Coulombic:	-36.8798

Bond Count [?]

All:	20
Single:	14
Double:	5
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	275.3
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.16
LogP (Chemaxon):	2.28

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value