ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4844677

Chemical ID:

4844677

Name [?]:

4-chloro-2-(8-quinolylaminomethyl)phenol

SMILES [?]:

c1cc2cccnc2c(c1)NCc3cc(ccc3O)Cl

InChi [?]:

InChI=1/C16H13ClN2O/c17-13-6-7-15(20)12(9-13)10-19-14-5-1-3-11-4-2-8-18-16(11)14/h1-9,19-20H,10H2

InChi Info:

AuxInfo=1/0/N:1,5,2,4,10,16,17,6,14,12,3,13,15,9,18,8,20,7,11,19/rA:20nCCCCCCNCCCNCCCCCCCOCl/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;s11;s12;s13;d14;s15;d16;d13s17;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClN₂O
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.25919
Area:	478.268
Solvation:	-2.69751
Coulombic:	-35.0677

Bond Count [?]

All:	22
Single:	14
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	284.74
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.7
LogP (Chemaxon):	3.72

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