Chemical ID: 6624014

COC(=O)C(C#N)c1ccc(cc1)C(C#N)C(=O)OC
Chemical ID:
6624014
Name [?]:
methyl 2-[4-(cyano-methoxycarbonyl-methyl)phenyl]-3-nitrido-propanoate
SMILES [?]:
COC(=O)C(C#N)c1ccc(cc1)C(C#N)C(=O)OC
InChi [?]:
InChI=1/C14H12N2O4/c1-19-13(17)11(7-15)9-3-5-10(6-4-9)12(8-16)14(18)20-2/h3-6,11-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,9,13,10,12,6,15,8,11,5,14,3,17,7,16,4,18,2,19/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/rA:20cCOCOCCNCCCCCCCCNCOOC/rB:s1;s2;d3;s3;s5;t6;s5;s8;d9;s10;d11;d8s12;s11;s14;t15;s14;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12N2O4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:2
ZAP Information [?]
Total:7.7762
Area:489.669
Solvation:-4.46552
Coulombic:-42.2503
Bond Count [?]
All:20
Single:13
Double:5
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:272.256
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:1.58
LogP (Chemaxon):1.63

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