ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3966667

Chemical ID:

3966667

Name [?]:

9-chloro-6-(2-fluorophenyl)-2-methyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one

SMILES [?]:

CN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl

InChi [?]:

InChI=1/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,17,15,18,5,4,7,11,6,14,8,19,3,12,9,21,20,10,2,13/rA:21nCNCCCCCCCNCCOCCCCCCFCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s2s11;d12;s9;s14;d15;s16;d17;d14s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₂ClFN₂O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.33041
Area:	461.687
Solvation:	-3.21178
Coulombic:	-27.4257

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	302.73
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.08
LogP (Chemaxon):	3.15

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