ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4266867

Chemical ID:

4266867

Name [?]:

None

SMILES [?]:

c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CCN2

InChi [?]:

InChI=1/C17H16N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-9,16,18-19H,10-11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,12,13,3,5,11,14,17,18,4,10,9,15,7,8,19,16/E:(2,3)(6,7)/rA:19cCCCCCCCCCCCCCCCNCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;s8s15;s9;s17;s7s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	8.95294
Area:	423.191
Solvation:	-1.62684
Coulombic:	-22.5492

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	248.322
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	3.04
LogP (Chemaxon):	3.57

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value