ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4254115

Chemical ID:

4254115

Name [?]:

2-(3-methyl-4-nitro-phenoxy)propanehydrazide

SMILES [?]:

Cc1cc(ccc1[N+](=O)[O-])OC(C)C(=O)NN

InChi [?]:

InChI=1/C10H13N3O4/c1-6-5-8(3-4-9(6)13(15)16)17-7(2)10(14)12-11/h3-5,7H,11H2,1-2H3,(H,12,14)

InChi Info:

AuxInfo=1/1/N:1,13,5,6,3,2,12,4,7,14,17,16,8,15,9,10,11/E:(15,16)/CRV:13.5/rA:17cCCCCCCCN+OO-OCCCONN/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s4;s11;s12;s12;d14;s14;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₃N₃O₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	0.846914
Area:	422.968
Solvation:	-9.72729
Coulombic:	-45.5452

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	239.228
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	0.63
LogP (Chemaxon):	1.42

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