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Chemical ID: 6934680

CCC(C)c1ccc(cc1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

6934680

Name [?]:

2-methyl-3,5-dinitro-N-(4-sec-butylphenyl)-benzamide

SMILES [?]:

CCC(C)c1ccc(cc1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C18H19N3O5/c1-4-11(2)13-5-7-14(8-6-13)19-18(22)16-9-15(20(23)24)10-17(12(16)3)21(25)26/h5-11H,4H2,1-3H3,(H,19,22)

InChi Info:

AuxInfo=1/1/N:1,4,20,2,6,10,7,9,15,17,3,19,5,8,16,14,18,12,11,24,21,13,25,26,22,23/E:(5,6)(7,8)(23,24)(25,26)/CRV:20.5,21.5/rA:26cCCCCCCCCCCNCOCCCCCCCN+OO-N+OO-/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s18;d21;s21;s16;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₃O₅
All Atoms:	45
Heavy Atoms:	26
Chiral Atoms:	1

ZAP Information [?]

Total:	0.383383
Area:	572.154
Solvation:	-13.9205
Coulombic:	-39.1631

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	357.361
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.73
LogP (Chemaxon):	5.07

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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