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Chemical ID: 4482789
Chemical ID:
4482789
Name [?]:
N-benzo[1,3]dioxol-5-yl-2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)-acetamide
SMILES [?]:
c1cc2c(cc1NC(=O)CC3C(=O)NC4CCCCC4N3)OCO2
InChi [?]:
InChI=1/C17H21N3O4/c21-16(18-10-5-6-14-15(7-10)24-9-23-14)8-13-17(22)20-12-4-2-1-3-11(12)19-13/h5-7,11-13,19H,1-4,8-9H2,(H,18,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:18,17,19,16,1,2,5,10,23,6,20,15,11,3,4,8,12,7,21,14,9,13,24,22/rA:24cCCCCCCNCOCCCONCCCCCCNOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s12;s14;s15;s16;s17;s18;s15s19;s11s20;s4;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H21N3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.60804 |
Area: | 512.861 |
Solvation: | -4.21348 |
Coulombic: | -65.3977 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 331.366 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.84 |
LogP (Chemaxon): | 0.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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