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Chemical ID: 6646579
Chemical ID:
6646579
Name [?]:
[4-[(4-methylbenzoyl)aminoiminomethyl]phenyl] naphthalene-1-carboxylate
SMILES [?]:
Cc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)OC(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C26H20N2O3/c1-18-9-13-21(14-10-18)25(29)28-27-17-19-11-15-22(16-12-19)31-26(30)24-8-4-6-20-5-2-3-7-23(20)24/h2-17H,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,30,29,24,31,25,28,23,3,7,14,18,4,6,15,17,12,2,13,26,5,16,27,22,8,20,11,10,9,21,19/E:(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCCCCCONNCCCCCCCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;d28;s29;s26d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20N2O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.421 |
Area: | 646.756 |
Solvation: | -3.74794 |
Coulombic: | -42.8375 |
Bond Count [?]
All: | 34 |
Single: | 20 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.2 |
LogP (Chemaxon): | 5.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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