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Chemical ID: 5927832

Chemical ID:

5927832

Name [?]:

8-benzyl-3-bromo-N-cyclohexyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

c1ccc(cc1)Cc2c(n3cc(ccc3n2)Br)NC4CCCCC4

InChi [?]:

InChI=1/C20H22BrN3/c21-16-11-12-19-23-18(13-15-7-3-1-4-8-15)20(24(19)14-16)22-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14,17,22H,2,5-6,9-10,13H2

InChi Info:

AuxInfo=1/0/N:1,22,2,6,21,23,3,5,20,24,13,14,7,11,4,12,19,8,15,9,17,18,16,10/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s12;s9;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂BrN₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3195
Area:	517.703
Solvation:	-1.62311
Coulombic:	-25.833

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	384.313
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.44
LogP (Chemaxon):	5.25

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