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Chemical ID: 6650038
Chemical ID:
6650038
Name [?]:
[4-[[2-(1-naphthyl)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)Cc3cccc4c3cccc4
InChi [?]:
InChI=1/C27H22N2O3/c1-19-9-13-22(14-10-19)27(31)32-24-15-11-20(12-16-24)18-28-29-26(30)17-23-7-4-6-21-5-2-3-8-25(21)23/h2-16,18H,17H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,31,30,25,32,26,24,29,3,7,13,15,4,6,12,16,22,17,2,14,27,5,23,11,28,20,8,18,19,21,9,10/E:(9,10)(11,12)(13,14)(15,16)/rA:32nCCCCCCCCOOCCCCCCCNNCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;d29;s30;s27d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0307 |
Area: | 677.217 |
Solvation: | -4.89974 |
Coulombic: | -40.4013 |
Bond Count [?]
All: | 35 |
Single: | 21 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 422.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.01 |
LogP (Chemaxon): | 6.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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