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Chemical ID: 6644204
Chemical ID:
6644204
Name [?]:
[4-(acetamidoiminomethyl)phenyl] benzoate
SMILES [?]:
CC(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2
InChi [?]:
InChI=1/C16H14N2O3/c1-12(19)18-17-11-13-7-9-15(10-8-13)21-16(20)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,21,8,12,9,11,6,2,7,16,10,14,5,4,3,15,13/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCCONNCCCCCCCOCOCCCCCC/rB:s1;d2;s2;s4;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.32844 |
Area: | 496.088 |
Solvation: | -4.07377 |
Coulombic: | -38.0931 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 282.294 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.78 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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