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Chemical ID: 6849438
Chemical ID:
6849438
Name [?]:
N-butyl-2-cyano-3-(4-hydroxyphenyl)-prop-2-enamide
SMILES [?]:
CCCCNC(=O)C(=Cc1ccc(cc1)O)C#N
InChi [?]:
InChI=1/C14H16N2O2/c1-2-3-8-16-14(18)12(10-15)9-11-4-6-13(17)7-5-11/h4-7,9,17H,2-3,8H2,1H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,2,3,11,15,12,14,4,9,17,10,8,13,6,18,5,16,7/E:(4,5)(6,7)/rA:18nCCCCNCOCCCCCCCCOCN/rB:s1;s2;s3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;s8;t17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O2 |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71321 |
Area: | 464.702 |
Solvation: | -2.90433 |
Coulombic: | -42.0311 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 244.289 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.86 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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