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Chemical ID: 3918341

Chemical ID:

3918341

Name [?]:

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

SMILES [?]:

CC(C)Nc1c(nc2n1cccc2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C17H19N3O/c1-12(2)18-17-16(13-7-9-14(21-3)10-8-13)19-15-6-4-5-11-20(15)17/h4-12,18H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,21,12,11,13,15,19,16,18,10,2,14,17,8,6,5,4,7,9,20/E:(1,2)(7,8)(9,10)/rA:21nCCCNCCNCNCCCCCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;d7;s5s8;s9;d10;s11;s8d12;s6;s14;d15;s16;d17;d14s18;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₉N₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.71364
Area:	471.35
Solvation:	-3.07012
Coulombic:	-31.7315

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.352
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.88
LogP (Chemaxon):	3.44

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