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Chemical ID: 5973115
Chemical ID:
5973115
Name [?]:
ethyl 4-[4-(3-acetyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)butanoyl]piperazine-1-carboxylate
SMILES [?]:
CCOC(=O)N1CCN(CC1)C(=O)CCCN2c3cc(ccc3OCC2=O)C(=O)C
InChi [?]:
InChI=1/C21H27N3O6/c1-3-29-21(28)23-11-9-22(10-12-23)19(26)5-4-8-24-17-13-16(15(2)25)6-7-18(17)30-14-20(24)27/h6-7,13H,3-5,8-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,15,14,21,22,16,8,10,7,11,19,25,28,20,18,23,12,26,4,9,6,17,29,13,27,5,3,24/E:(9,10)(11,12)/rA:30nCCOCONCCNCCCOCCCNCCCCCCOCCOCOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s17s25;d26;s20;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4437 |
Area: | 662.214 |
Solvation: | -6.11162 |
Coulombic: | -74.875 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 417.456 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 0.49 |
LogP (Chemaxon): | -0.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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