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Chemical ID: 6646689
Chemical ID:
6646689
Name [?]:
[4-(acetamidoiminomethyl)phenyl] 4-methoxybenzoate
SMILES [?]:
CC(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)OC
InChi [?]:
InChI=1/C17H16N2O4/c1-12(20)19-18-11-13-3-7-16(8-4-13)23-17(21)14-5-9-15(22-2)10-6-14/h3-11H,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,23,8,12,17,21,9,11,18,20,6,2,7,16,19,10,14,5,4,3,15,22,13/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCONNCCCCCCCOCOCCCCCCOC/rB:s1;d2;s2;s4;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.02901 |
Area: | 536.935 |
Solvation: | -5.39436 |
Coulombic: | -44.0936 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 312.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.69 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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