ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4550877

Chemical ID:

4550877

Name [?]:

1-[(2-bromophenyl)methyl]indoline-2,3-dione

SMILES [?]:

c1ccc(c(c1)CN2c3ccccc3C(=O)C2=O)Br

InChi [?]:

InChI=1/C15H10BrNO2/c16-12-7-3-1-5-10(12)9-17-13-8-4-2-6-11(13)14(18)15(17)19/h1-8H,9H2

InChi Info:

AuxInfo=1/0/N:1,12,2,11,6,13,3,10,7,5,14,4,9,15,17,19,8,16,18/rA:19nCCCCCCCNCCCCCCCOCOBr/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s8s15;d17;s4;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₀BrNO₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	7.94124
Area:	416.78
Solvation:	-2.47827
Coulombic:	-29.1674

Bond Count [?]

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

Chemical Properties

Molecular Weight:	316.149
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.23
LogP (Chemaxon):	3.45

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