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Chemical ID: 6041917
Chemical ID:
6041917
Name [?]:
10-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]carbonylpropyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CCOc1ccccc1N2CCN(CC2)C(=O)CCCN3c4ccccc4OCC3=O
InChi [?]:
InChI=1/C24H29N3O4/c1-2-30-21-10-5-3-8-19(21)25-14-16-26(17-15-25)23(28)12-7-13-27-20-9-4-6-11-22(20)31-18-24(27)29/h3-6,8-11H,2,7,12-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,24,6,25,19,8,23,5,26,18,20,11,15,12,14,29,9,22,4,27,16,30,10,13,21,17,31,3,28/E:(14,15)(16,17)/rA:31nCCOCCCCCCNCCNCCCOCCCNCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;s19;s20;s21;s22;d23;s24;d25;d22s26;s27;s28;s21s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2796 |
Area: | 668.507 |
Solvation: | -6.43308 |
Coulombic: | -54.116 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.505 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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