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Chemical ID: 3951274
Chemical ID:
3951274
Name [?]:
5-[(4-benzyl-1-piperidyl)carbonylmethyl]-8-methyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCC(CC3)Cc4ccccc4
InChi [?]:
InChI=1/C23H26N2O3/c1-17-7-8-21-20(13-17)25(23(27)16-28-21)15-22(26)24-11-9-19(10-12-24)14-18-5-3-2-4-6-18/h2-8,13,19H,9-12,14-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,24,28,3,4,18,20,17,21,7,22,13,11,2,23,19,6,5,14,9,16,8,15,10,12/E:(3,4)(5,6)(9,10)(11,12)/rA:28nCCCCCCCNCOCOCCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3005 |
Area: | 595.584 |
Solvation: | -4.58906 |
Coulombic: | -42.251 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.36 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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