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Chemical ID: 3918430

Chemical ID:

3918430

Name [?]:

N-(2-methoxyethyl)-4-methyl-8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine

SMILES [?]:

Cc1ccc2nc(c(n2c1)NCCOC)c3ccccc3

InChi [?]:

InChI=1/C17H19N3O/c1-13-8-9-15-19-16(14-6-4-3-5-7-14)17(20(15)12-13)18-10-11-21-2/h3-9,12,18H,10-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,19,18,20,17,21,3,4,12,13,10,2,16,5,7,8,11,6,9,14/E:(4,5)(6,7)/rA:21nCCCCCNCCNCNCCOCCCCCCC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s7;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.30872
Area:	484.475
Solvation:	-3.80317
Coulombic:	-32.1872

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	281.352
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.03
LogP (Chemaxon):	3.24

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value