ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5928080

Chemical ID:

5928080

Name [?]:

4-chloro-8-(2-methoxyphenyl)-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

CC(C)(C)Nc1c(nc2n1cc(cc2)Cl)c3ccccc3OC

InChi [?]:

InChI=1/C18H20ClN3O/c1-18(2,3)21-17-16(13-7-5-6-8-14(13)23-4)20-15-10-9-12(19)11-22(15)17/h5-11,21H,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,4,23,18,19,17,20,13,14,11,12,16,21,9,7,6,2,15,8,5,10,22/E:(1,2,3)/rA:23nCCCCNCCNCNCCCCClCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s12;s7;s16;d17;s18;d19;d16s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀ClN₃O
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	9.21493
Area:	492.311
Solvation:	-3.09285
Coulombic:	-32.0348

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	329.824
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.84
LogP (Chemaxon):	4.04

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