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Chemical ID: 3967546

Chemical ID:

3967546

Name [?]:

1-[(5-iodo-1-naphthyl)sulfonyl]-1,4-diazepane

SMILES [?]:

c1cc2c(cccc2I)c(c1)S(=O)(=O)N3CCCNCC3

InChi [?]:

InChI=1/C15H17IN2O2S/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18/h1-2,4-7,17H,3,8-11H2

InChi Info:

AuxInfo=1/0/N:6,1,17,2,5,7,11,18,20,16,21,3,4,8,10,9,19,15,13,14,12/E:(19,20)/CRV:21.6/rA:21cCCCCCCCCICCSOONCCCNCC/rB:s1;d2;s3;s4;d5;s6;s3d7;s8;d4;d1s10;s10;d12;d12;s12;s15;s16;s17;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇IN₂O₂S
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1927
Area:	482.322
Solvation:	-1.86534
Coulombic:	-17.7101

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	416.278
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.21
LogP (Chemaxon):	2.66

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