ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6831909

Chemical ID:

6831909

Name [?]:

1-(4-pyridyl)-3,4-dihydro-1H-isoquinoline

SMILES [?]:

c1ccc2c(c1)CC[NH2+]C2c3ccncc3

InChi [?]:

InChI=1/C14H14N2/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12/h1-6,8-9,14,16H,7,10H2/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,3,12,16,7,13,15,8,5,11,4,10,14,9/E:(5,6)(8,9)/rA:16cCCCCCCCCN+CCCCNCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;d12;s13;d14;d11s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₅N₂₊
All Atoms:	31
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	-25.278
Area:	376.394
Solvation:	-34.6879
Coulombic:	30.8584

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	211.282
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	1.7
LogP (Chemaxon):	2.09

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value