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Chemical ID: 3873749

Chemical ID:

3873749

Name [?]:

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

SMILES [?]:

c1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC4CCCC4

InChi [?]:

InChI=1/C18H18BrN3/c19-14-10-11-16-21-17(13-6-2-1-3-7-13)18(22(16)12-14)20-15-8-4-5-9-15/h1-3,6-7,10-12,15,20H,4-5,8-9H2

InChi Info:

AuxInfo=1/0/N:1,2,6,20,21,3,5,19,22,12,13,10,4,11,18,14,7,8,16,17,15,9/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCCCNCCCCCNBrNCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈BrN₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9143
Area:	494.454
Solvation:	-1.44707
Coulombic:	-26.3198

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	356.26
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.06
LogP (Chemaxon):	4.92

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value