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Chemical ID: 6498651
Chemical ID:
6498651
Name [?]:
4-ethyl-2-[2-(3,4,5,6-tetrahydro-2H-pyridin-2-yl)ethyl]phthalazin-1-one
SMILES [?]:
CCc1c2ccccc2c(=O)n(n1)CCC3CCCC[NH2+]3
InChi [?]:
InChI=1/C17H23N3O/c1-2-16-14-8-3-4-9-15(14)17(21)20(19-16)12-10-13-7-5-6-11-18-13/h3-4,8-9,13,18H,2,5-7,10-12H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,7,18,19,17,5,8,15,20,14,16,4,9,3,10,21,13,12,11/rA:21cCCCCCCCCCCONNCCCCCCCN+/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;d3s12;s12;s14;s15;s16;s17;s18;s19;s16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24N3O+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.6102 |
Area: | 491.257 |
Solvation: | -32.8916 |
Coulombic: | 16.7628 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.392 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 3.14 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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