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Chemical ID: 7211356

Chemical ID:

7211356

Name [?]:

1-azepan-1-yl-3-(3-nitropyrazol-1-yl)-propan-1-one

SMILES [?]:

c1cn(nc1[N+](=O)[O-])CCC(=O)N2CCCCCC2

InChi [?]:

InChI=1/C12H18N4O3/c17-12(14-7-3-1-2-4-8-14)6-10-15-9-5-11(13-15)16(18)19/h5,9H,1-4,6-8,10H2

InChi Info:

AuxInfo=1/0/N:16,17,15,18,1,10,14,19,2,9,5,11,4,13,3,6,12,7,8/E:(1,2)(3,4)(7,8)(18,19)/CRV:16.5/rA:19nCCNNCN+OO-CCCONCCCCCC/rB:d1;s2;s3;s1d4;s5;d6;s6;s3;s9;s10;d11;s11;s13;s14;s15;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈N₄O₃
All Atoms:	37
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	4.74104
Area:	461.643
Solvation:	-6.80002
Coulombic:	-36.4455

Bond Count [?]

All:	20
Single:	16
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	266.296
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	1.38
LogP (Chemaxon):	1.44

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