ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3990937

Chemical ID:

3990937

Name [?]:

1-benzylindoline-2,3-dione

SMILES [?]:

c1ccc(cc1)CN2c3ccccc3C(=O)C2=O

InChi [?]:

InChI=1/C15H11NO2/c17-14-12-8-4-5-9-13(12)16(15(14)18)10-11-6-2-1-3-7-11/h1-9H,10H2

InChi Info:

AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,7,4,14,9,15,17,8,16,18/E:(2,3)(6,7)/rA:18nCCCCCCCNCCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s8s15;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₁NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.85494
Area:	407.455
Solvation:	-2.33144
Coulombic:	-29.5935

Bond Count [?]

All:	20
Single:	12
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	237.253
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.44
LogP (Chemaxon):	2.66

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value