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Chemical ID: 7154204

Chemical ID:

7154204

Name [?]:

1-azepan-1-yl-3-(4-nitropyrazol-1-yl)-propan-1-one

SMILES [?]:

c1c(cn(n1)CCC(=O)N2CCCCCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H18N4O3/c17-12(14-6-3-1-2-4-7-14)5-8-15-10-11(9-13-15)16(18)19/h9-10H,1-8H2

InChi Info:

AuxInfo=1/0/N:13,14,12,15,7,11,16,6,1,3,2,8,5,10,4,17,9,18,19/E:(1,2)(3,4)(6,7)(18,19)/CRV:16.5/rA:19nCCCNNCCCONCCCCCCN+OO-/rB:s1;d2;s3;d1s4;s4;s6;s7;d8;s8;s10;s11;s12;s13;s14;s10s15;s2;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	3.84646
Area:	461.243
Solvation:	-7.68462
Coulombic:	-31.9999

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:	1.39
LogP (Chemaxon):	0.74

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value