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Chemical ID: 4665768

Chemical ID:

4665768

Name [?]:

2-benzyl-4H-isoquinoline-1,3-dione

SMILES [?]:

c1ccc(cc1)CN2C(=O)Cc3ccccc3C2=O

InChi [?]:

InChI=1/C16H13NO2/c18-15-10-13-8-4-5-9-14(13)16(19)17(15)11-12-6-2-1-3-7-12/h1-9H,10-11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,14,15,3,5,13,16,11,7,4,12,17,9,18,8,10,19/E:(2,3)(6,7)/rA:19nCCCCCCCNCOCCCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s8s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃NO₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.25321
Area:	417.904
Solvation:	-2.19438
Coulombic:	-28.1469

Bond Count [?]

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

Chemical Properties

Molecular Weight:	251.28
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.66
LogP (Chemaxon):	2.52

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