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Chemical ID: 6647416
Chemical ID:
6647416
Name [?]:
[1-[(2-phenylacetyl)aminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
c1ccc(cc1)CC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4
InChi [?]:
InChI=1/C26H20N2O3/c29-25(17-19-9-3-1-4-10-19)28-27-18-23-22-14-8-7-11-20(22)15-16-24(23)31-26(30)21-12-5-2-6-13-21/h1-16,18H,17H2,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,29,2,6,28,30,17,16,3,5,18,27,31,15,20,21,7,12,4,19,26,14,13,22,8,24,11,10,9,25,23/E:(3,4)(5,6)(9,10)(12,13)/rA:31nCCCCCCCCONNCCCCCCCCCCCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;w11;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;d13s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20N2O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2054 |
Area: | 625.851 |
Solvation: | -4.44084 |
Coulombic: | -41.2676 |
Bond Count [?]
All: | 34 |
Single: | 20 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 408.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.57 |
LogP (Chemaxon): | 5.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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