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Chemical ID: 3871013

Chemical ID:

3871013

Name [?]:

ethyl 2-[(3-methyl-8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)amino]acetate

SMILES [?]:

CCOC(=O)CNc1c(nc2n1ccc(c2)C)c3ccccc3

InChi [?]:

InChI=1/C18H19N3O2/c1-3-23-16(22)12-19-18-17(14-7-5-4-6-8-14)20-15-11-13(2)9-10-21(15)18/h4-11,19H,3,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,17,2,21,20,22,19,23,14,13,16,6,15,18,11,4,9,8,7,10,12,5,3/E:(5,6)(7,8)/rA:23nCCOCOCNCCNCNCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s15;s9;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₃O₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0946
Area:	525.687
Solvation:	-3.04759
Coulombic:	-43.4338

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	309.362
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.56
LogP (Chemaxon):	3.32

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