ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6593486

Chemical ID:

6593486

Name [?]:

(2-bromophenyl)-(4-methyl-1,4-diazepan-1-yl)-methanone

SMILES [?]:

CN1CCCN(CC1)C(=O)c2ccccc2Br

InChi [?]:

InChI=1/C13H17BrN2O/c1-15-7-4-8-16(10-9-15)13(17)11-5-2-3-6-12(11)14/h2-3,5-6H,4,7-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,4,12,15,3,5,8,7,11,16,9,17,2,6,10/rA:17cCNCCCNCCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;s2s7;s6;d9;s9;s11;d12;s13;d14;d11s15;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₇BrN₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.2907
Area:	408.822
Solvation:	-1.92985
Coulombic:	-23.0527

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	297.191
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.37
LogP (Chemaxon):	1.84

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