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Chemical ID: 6650027
Chemical ID:
6650027
Name [?]:
[4-(acetamidoiminomethyl)phenyl] 3-phenylprop-2-enoate
SMILES [?]:
CC(=O)NN=Cc1ccc(cc1)OC(=O)C=Cc2ccccc2
InChi [?]:
InChI=1/C18H16N2O3/c1-14(21)20-19-13-16-7-10-17(11-8-16)23-18(22)12-9-15-5-3-2-4-6-15/h2-13H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,19,23,8,12,17,9,11,16,6,2,18,7,10,14,5,4,3,15,13/E:(3,4)(5,6)(7,8)(10,11)/rA:23nCCONNCCCCCCCOCOCCCCCCCC/rB:s1;d2;s2;s4;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.42547 |
Area: | 522.645 |
Solvation: | -4.64066 |
Coulombic: | -37.3011 |
Bond Count [?]
All: | 24 |
Single: | 14 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 308.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.05 |
LogP (Chemaxon): | 3.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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