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Chemical ID: 6041968
Chemical ID:
6041968
Name [?]:
5-[(4-acetylpiperazin-1-yl)carbonylmethyl]-8-(1,1-dimethylpropyl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CC(=O)N3CCN(CC3)C(=O)C
InChi [?]:
InChI=1/C21H29N3O4/c1-5-21(3,4)16-6-7-18-17(12-16)24(20(27)14-28-18)13-19(26)23-10-8-22(9-11-23)15(2)25/h6-7,12H,5,8-11,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,4,5,2,7,8,22,24,21,25,11,17,15,26,6,10,9,18,13,3,23,20,12,27,19,14,16/E:(3,4)(8,9)(10,11)/rA:28nCCCCCCCCCCCNCOCOCCONCCNCCCOC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;d18;s18;s20;s21;s22;s23;s20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48891 |
Area: | 601.559 |
Solvation: | -5.55008 |
Coulombic: | -55.3806 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.93 |
LogP (Chemaxon): | 0.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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