ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6663081

Chemical ID:

6663081

Name [?]:

2-[(5-chloro-2-pyridyl)aminomethyl]phenol

SMILES [?]:

c1ccc(c(c1)CNc2ccc(cn2)Cl)O

InChi [?]:

InChI=1/C12H11ClN2O/c13-10-5-6-12(15-8-10)14-7-9-3-1-2-4-11(9)16/h1-6,8,16H,7H2,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,11,10,7,13,5,12,4,9,15,8,14,16/rA:16nCCCCCCCNCCCCCNClO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;s4;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₁ClN₂O
All Atoms:	16
Heavy Atoms:	16
Chiral Atoms:	0

ZAP Information [?]

Total:	8.03585
Area:	418.572
Solvation:	-2.42843
Coulombic:	-34.4594

Bond Count [?]

All:	17
Single:	11
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	234.681
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.07
LogP (Chemaxon):	3.02

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