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Chemical ID: 6041925
Chemical ID:
6041925
Name [?]:
10-[3-(4-benzylpiperazin-1-yl)carbonylpropyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)C(=O)CCCN3c4ccccc4OCC3=O
InChi [?]:
InChI=1/C23H27N3O3/c27-22(25-15-13-24(14-16-25)17-19-7-2-1-3-8-19)11-6-12-26-20-9-4-5-10-21(20)29-18-23(26)28/h1-5,7-10H,6,11-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,23,17,3,5,21,24,16,18,9,13,10,12,7,27,4,20,25,14,28,8,11,19,15,29,26/E:(2,3)(7,8)(13,14)(15,16)/rA:29nCCCCCCCNCCNCCCOCCCNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s19s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0259 |
Area: | 629.677 |
Solvation: | -4.71597 |
Coulombic: | -46.4304 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 393.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.98 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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