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Chemical ID: 6646663
Chemical ID:
6646663
Name [?]:
[4-[[2-(1-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 2-methylbenzoate
SMILES [?]:
Cc1ccccc1C(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc4c3cccc4
InChi [?]:
InChI=1/C27H22N2O4/c1-19-7-2-4-10-23(19)27(31)33-22-15-13-20(14-16-22)17-28-29-26(30)18-32-25-12-6-9-21-8-3-5-11-24(21)25/h2-17H,18H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,4,32,5,31,26,3,33,27,6,30,25,13,15,12,16,17,22,2,14,28,11,7,29,24,20,8,18,19,21,9,23,10/E:(13,14)(15,16)/rA:33nCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s31;s28d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H22N2O4 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1128 |
Area: | 695.286 |
Solvation: | -6.26932 |
Coulombic: | -48.2634 |
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: | 6.88 |
LogP (Chemaxon): | 5.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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