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Chemical ID: 4495116

Chemical ID:

4495116

Name [?]:

8-(1-phenylethyl)-5,8-diazabicyclo[4.3.0]nona-2,4,10-triene-7,9-dione

SMILES [?]:

CC(c1ccccc1)N2C(=O)c3cccnc3C2=O

InChi [?]:

InChI=1/C15H12N2O2/c1-10(11-6-3-2-4-7-11)17-14(18)12-8-5-9-16-13(12)15(17)19/h2-10H,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,7,14,4,8,13,15,2,3,12,17,10,18,16,9,11,19/E:(3,4)(6,7)/rA:19cCCCCCCCCNCOCCCCNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₂O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	8.05774
Area:	422.029
Solvation:	-2.49299
Coulombic:	-33.6022

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	252.268
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.21
LogP (Chemaxon):	1.9

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