ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7218531

Cc1c(cnn1CCC(=O)NCC[NH+]2CCOCC2)[N+](=O)[O-]

Chemical ID:

7218531

Name [?]:

3-(5-methyl-4-nitro-pyrazol-1-yl)-N-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]propanamide

SMILES [?]:

Cc1c(cnn1CCC(=O)NCC[NH+]2CCOCC2)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H21N5O4/c1-11-12(18(20)21)10-15-17(11)4-2-13(19)14-3-5-16-6-8-22-9-7-16/h10H,2-9H2,1H3,(H,14,19)/p+1

InChi Info:

AuxInfo=1/1/N:1,8,12,7,13,15,19,16,18,4,2,3,9,11,5,14,6,20,10,21,22,17/E:(6,7)(8,9)(20,21)/CRV:18.5/rA:22nCCCCNNCCCONCCN+CCOCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s14s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₂N₅O₄₊
All Atoms:	44
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	-28.1202
Area:	535.517
Solvation:	-41.5081
Coulombic:	-9.99711

Bond Count [?]

All:	23
Single:	19
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	312.345
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	-0.29
LogP (Chemaxon):	-0.97

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value