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Chemical ID: 6647057
Chemical ID:
6647057
Name [?]:
[1-[2-(1-naphthyloxy)propanoylaminoiminomethyl]-2-naphthyl] benzoate
SMILES [?]:
CC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccccc3)Oc4cccc5c4cccc5
InChi [?]:
InChI=1/C31H24N2O4/c1-21(36-28-17-9-14-22-10-6-8-16-26(22)28)30(34)33-32-20-27-25-15-7-5-11-23(25)18-19-29(27)37-31(35)24-12-3-2-4-13-24/h2-21H,1H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,12,36,11,35,30,37,13,22,26,31,10,34,29,15,16,7,2,32,14,21,9,33,8,28,17,3,19,6,5,4,20,27,18/E:(3,4)(12,13)/rA:37cCCCONNCCCCCCCCCCCOCOCCCCCCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s2;s27;s28;d29;s30;d31;d28s32;s33;d34;s35;s32d36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H24N2O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2383 |
Area: | 716.442 |
Solvation: | -5.67271 |
Coulombic: | -50.5588 |
Bond Count [?]
All: | 41 |
Single: | 25 |
Double: | 16 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 488.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 8.24 |
LogP (Chemaxon): | 6.79 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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