ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7087735

Chemical ID:

7087735

Name [?]:

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

SMILES [?]:

c1ccn2c(c1)nc(c2CN3CCNCC3)c4ccc(cc4)Br

InChi [?]:

InChI=1/C18H19BrN4/c19-15-6-4-14(5-7-15)18-16(13-22-11-8-20-9-12-22)23-10-2-1-3-17(23)21-18/h1-7,10,20H,8-9,11-13H2

InChi Info:

AuxInfo=1/0/N:1,2,6,18,22,19,21,13,15,3,12,16,10,17,20,9,5,8,23,14,7,11,4/E:(4,5)(6,7)(8,9)(11,12)/rA:23nCCCNCCNCCCNCCNCCCCCCCCBr/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;s13;s14;s11s15;s8;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉BrN₄
All Atoms:	42
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2383
Area:	507.125
Solvation:	-2.43982
Coulombic:	-26.0949

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	371.274
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	2.91
LogP (Chemaxon):	3.31

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