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Chemical ID: 5996807
Chemical ID:
5996807
Name [?]:
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(4-phenylphenyl)-methanone
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)N3CCCC3c4nc(no4)c5ccccc5
InChi [?]:
InChI=1/C25H21N3O2/c29-25(21-15-13-19(14-16-21)18-8-3-1-4-9-18)28-17-7-12-22(28)24-26-23(27-30-24)20-10-5-2-6-11-20/h1-6,8-11,13-16,22H,7,12,17H2
InChi Info:
AuxInfo=1/0/N:1,28,2,6,27,29,17,3,5,26,30,18,8,12,9,11,16,4,7,25,10,19,22,20,13,21,23,15,14,24/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:30cCCCCCCCCCCCCCONCCCCCNCNOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s15s18;s19;d20;s21;d22;s20s23;s22;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6763 |
Area: | 626.175 |
Solvation: | -2.97804 |
Coulombic: | -33.9456 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 395.453 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.97 |
LogP (Chemaxon): | 5.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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