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Chemical ID: 3865184

Chemical ID:

3865184

Name [?]:

8-(4-chlorophenyl)-N-cyclopentyl-5-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

Cc1cccc2n1c(c(n2)c3ccc(cc3)Cl)NC4CCCC4

InChi [?]:

InChI=1/C19H20ClN3/c1-13-5-4-8-17-22-18(14-9-11-15(20)12-10-14)19(23(13)17)21-16-6-2-3-7-16/h4-5,8-12,16,21H,2-3,6-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,21,22,4,3,20,23,5,12,16,13,15,2,11,14,19,6,9,8,17,18,10,7/E:(2,3)(6,7)(9,10)(11,12)/rA:23nCCCCCCNCCNCCCCCCClNCCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s14;s8;s18;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀ClN₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9525
Area:	505.075
Solvation:	-1.67433
Coulombic:	-25.9798

Bond Count [?]

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

Chemical Properties

Molecular Weight:	325.835
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	5.2
LogP (Chemaxon):	4.66

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