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Chemical ID: 4666601

Chemical ID:

4666601

Name [?]:

(2-hydroxyphenyl)-(9-phenyl-6,7-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)-methanone

SMILES [?]:

c1ccc(cc1)c2c3ccccn3nc2C(=O)c4ccccc4O

InChi [?]:

InChI=1/C20H14N2O2/c23-17-12-5-4-10-15(17)20(24)19-18(14-8-2-1-3-9-14)16-11-6-7-13-22(16)21-19/h1-13,23H

InChi Info:

AuxInfo=1/0/N:1,2,6,20,21,10,11,3,5,19,9,22,12,4,18,8,23,7,15,16,14,13,24,17/E:(2,3)(8,9)/rA:24nCCCCCCCCCCCCNNCCOCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s10;d11;s8s12;s13;s7d14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₄N₂O₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.13424
Area:	494.715
Solvation:	-3.23364
Coulombic:	-32.7279

Bond Count [?]

All:	27
Single:	16
Double:	11
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	314.337
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.36
LogP (Chemaxon):	5.47

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