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Chemical ID: 6301025

Chemical ID:

6301025

Name [?]:

N-cycloheptyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-propanamide

SMILES [?]:

Cc1cc(nn1CCC(=O)NC2CCCCCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C14H22N4O3/c1-11-10-13(18(20)21)16-17(11)9-8-14(19)15-12-6-4-2-3-5-7-12/h10,12H,2-9H2,1H3,(H,15,19)

InChi Info:

AuxInfo=1/1/N:1,15,16,14,17,13,18,8,7,3,2,12,4,9,11,5,6,19,10,20,21/E:(2,3)(4,5)(6,7)(20,21)/CRV:18.5/rA:21nCCCCNNCCCONCCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s12s17;s4;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₂N₄O₃
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	4.59445
Area:	511.934
Solvation:	-8.20389
Coulombic:	-39.7793

Bond Count [?]

All:	22
Single:	18
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	294.35
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.65
LogP (Chemaxon):	2.07

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