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Chemical ID: 5973155
Chemical ID:
5973155
Name [?]:
8-acetyl-5-[3-(4-acetylpiperazin-1-yl)carbonylpropyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(=O)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)C(=O)C
InChi [?]:
InChI=1/C20H25N3O5/c1-14(24)16-5-6-18-17(12-16)23(20(27)13-28-18)7-3-4-19(26)22-10-8-21(9-11-22)15(2)25/h5-6,12H,3-4,7-11,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,16,17,5,6,15,22,24,21,25,9,13,2,26,4,8,7,18,11,23,20,10,3,27,19,12,14/E:(8,9)(10,11)/rA:28nCCOCCCCCCNCOCOCCCCONCCNCCCOC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s8;s10;d11;s11;s7s13;s10;s15;s16;s17;d18;s18;s20;s21;s22;s23;s20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25N3O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.02323 |
Area: | 620.291 |
Solvation: | -6.48404 |
Coulombic: | -60.292 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.43 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | -0.1 |
LogP (Chemaxon): | -1.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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