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Chemical ID: 6624014
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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