Chemical ID: 6498651

CCc1c2ccccc2c(=O)n(n1)CCC3CCCC[NH2+]3
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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