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Chemical ID: 6646609
Chemical ID:
6646609
Name [?]:
[4-(acetamidoiminomethyl)phenyl] naphthalene-1-carboxylate
SMILES [?]:
CC(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc3c2cccc3
InChi [?]:
InChI=1/C20H16N2O3/c1-14(23)22-21-13-15-9-11-17(12-10-15)25-20(24)19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,24,23,18,25,19,22,17,8,12,9,11,6,2,7,20,10,21,16,14,5,4,3,15,13/E:(9,10)(11,12)/rA:25nCCONNCCCCCCCOCOCCCCCCCCCC/rB:s1;d2;s2;s4;w5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16N2O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69082 |
Area: | 550.042 |
Solvation: | -4.06024 |
Coulombic: | -39.0373 |
Bond Count [?]
All: | 27 |
Single: | 16 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 332.353 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.04 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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