ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7087609

Chemical ID:

7087609

Name [?]:

3-bromo-8-(4-fluorophenyl)-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene

SMILES [?]:

c1cc(ccc1c2c(n3cc(ccc3n2)Br)CN4CCNCC4)F

InChi [?]:

InChI=1/C18H18BrFN4/c19-14-3-6-17-22-18(13-1-4-15(20)5-2-13)16(24(17)11-14)12-23-9-7-21-8-10-23/h1-6,11,21H,7-10,12H2

InChi Info:

AuxInfo=1/0/N:1,5,12,2,4,13,20,22,19,23,10,17,6,11,3,8,14,7,16,24,21,15,18,9/E:(1,2)(4,5)(7,8)(9,10)/rA:24nCCCCCCCCNCCCCCNBrCNCCNCCF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s21;s18s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈BrFN₄
All Atoms:	42
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63161
Area:	512.933
Solvation:	-3.19172
Coulombic:	-29.2271

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	389.265
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.98
LogP (Chemaxon):	3.45

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