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Chemical ID: 6042079
Chemical ID:
6042079
Name [?]:
10-[3-(4-ethylpiperazin-1-yl)carbonylpropyl]-3-methyl-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CCN1CCN(CC1)C(=O)CCCN2c3cc(ccc3OCC2=O)C
InChi [?]:
InChI=1/C19H27N3O3/c1-3-20-9-11-21(12-10-20)18(23)5-4-8-22-16-13-15(2)6-7-17(16)25-14-19(22)24/h6-7,13H,3-5,8-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,12,11,18,19,13,4,8,5,7,16,22,17,15,20,9,23,3,6,14,10,24,21/E:(9,10)(11,12)/rA:25nCCNCCNCCCOCCCNCCCCCCOCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s14s22;d23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H27N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0519 |
Area: | 572.104 |
Solvation: | -4.25068 |
Coulombic: | -44.6213 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.436 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.13 |
LogP (Chemaxon): | 0.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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