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Chemical ID: 7088329

Chemical ID:

7088329

Name [?]:

[8-(4-chlorophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]methanamine

SMILES [?]:

c1ccn2c(c1)nc(c2CN)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C14H12ClN3/c15-11-6-4-10(5-7-11)14-12(9-16)18-8-2-1-3-13(18)17-14/h1-8H,9,16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,13,17,14,16,3,10,12,15,9,5,8,18,11,7,4/E:(4,5)(6,7)/rA:18nCCCNCCNCCCNCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s8;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂ClN₃
All Atoms:	30
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.86741
Area:	435.425
Solvation:	-2.01821
Coulombic:	-25.1627

Bond Count [?]

All:	20
Single:	13
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	257.718
H-Bond Donors:	2
H-Bond Acceptors:	1
XLogP:	2.7
LogP (Chemaxon):	2.82

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