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Chemical ID: 6647144
Chemical ID:
6647144
Name [?]:
[1-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
Cc1ccccc1OCC(=O)NN=Cc2c3ccccc3ccc2OC(=O)c4ccccc4
InChi [?]:
InChI=1/C27H22N2O4/c1-19-9-5-8-14-24(19)32-18-26(30)29-28-17-23-22-13-7-6-10-20(22)15-16-25(23)33-27(31)21-11-3-2-4-12-21/h2-17H,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,31,30,32,4,19,18,5,3,20,29,33,17,6,22,23,14,9,2,21,28,16,15,7,24,10,26,13,12,11,27,8,25/E:(3,4)(11,12)/rA:33nCCCCCCCOCCONNCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;d15s23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7779 |
Area: | 665.912 |
Solvation: | -5.86991 |
Coulombic: | -48.6082 |
Bond Count [?]
All: | 36 |
Single: | 22 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.67 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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