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Chemical ID: 6647032
Chemical ID:
6647032
Name [?]:
[4-[2-(1-naphthyloxy)propanoylaminoiminomethyl]phenyl] 2-fluorobenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2F)Oc3cccc4c3cccc4
InChi [?]:
InChI=1/C27H21FN2O4/c1-18(33-25-12-6-8-20-7-2-3-9-22(20)25)26(31)30-29-17-19-13-15-21(16-14-19)34-27(32)23-10-4-5-11-24(23)28/h2-18H,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,33,32,19,20,27,34,28,31,18,21,26,9,13,10,12,7,2,8,29,11,30,17,22,25,3,15,23,6,5,4,16,24,14/E:(13,14)(15,16)/rA:34cCCCONNCCCCCCCOCOCCCCCCFOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s2;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H21FN2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1833 |
Area: | 699.856 |
Solvation: | -7.3131 |
Coulombic: | -51.2688 |
Bond Count [?]
All: | 37 |
Single: | 23 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 456.465 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 7.13 |
LogP (Chemaxon): | 5.92 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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