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Chemical ID: 4704830

Chemical ID:

4704830

Name [?]:

N-[[8-(4-chlorophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]methyl]-N-methyl-methanamine

SMILES [?]:

CN(C)Cc1c(nc2n1cccc2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C16H16ClN3/c1-19(2)11-14-16(12-6-8-13(17)9-7-12)18-15-5-3-4-10-20(14)15/h3-10H,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,12,11,13,15,19,16,18,10,4,14,17,5,8,6,20,7,2,9/E:(1,2)(6,7)(8,9)/rA:20nCNCCCCNCNCCCCCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s9;d10;s11;s8d12;s6;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆ClN₃
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	9.72784
Area:	463.523
Solvation:	-1.86022
Coulombic:	-18.5647

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	285.771
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.33
LogP (Chemaxon):	3.59

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