ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7038283

Chemical ID:

7038283

Name [?]:

2-azepan-1-yl-2-(3-hydroxyphenyl)-acetonitrile

SMILES [?]:

c1cc(cc(c1)O)C(C#N)N2CCCCCC2

InChi [?]:

InChI=1/C14H18N2O/c15-11-14(12-6-5-7-13(17)10-12)16-8-3-1-2-4-9-16/h5-7,10,14,17H,1-4,8-9H2

InChi Info:

AuxInfo=1/0/N:14,15,13,16,1,2,6,12,17,4,9,3,5,8,10,11,7/E:(1,2)(3,4)(8,9)/rA:17cCCCCCCOCCNNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;t9;s8;s11;s12;s13;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₂O
All Atoms:	35
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.98445
Area:	416.892
Solvation:	-2.43786
Coulombic:	-26.1323

Bond Count [?]

All:	18
Single:	14
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	230.306
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.95
LogP (Chemaxon):	2.84

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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