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Chemical ID: 5608479

c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)c5cc(cc(c5)[N+](=O)[O-])[N+](=O)[O-]

Chemical ID:

5608479

Name [?]:

N-[4-(1-adamantyl)phenyl]-3,5-dinitro-benzamide

SMILES [?]:

c1cc(ccc1C23CC4CC(C2)CC(C4)C3)NC(=O)c5cc(cc(c5)[N+](=O)[O-])[N+](=O)[O-]

InChi [?]:

InChI=1/C23H23N3O5/c27-22(17-8-20(25(28)29)10-21(9-17)26(30)31)24-19-3-1-18(2-4-19)23-11-14-5-15(12-23)7-16(6-14)13-23/h1-4,8-10,14-16H,5-7,11-13H2,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,10,13,15,21,25,23,12,8,16,11,9,14,20,6,3,22,24,18,7,17,29,26,19,30,31,27,28/E:(1,2)(3,4)(5,6,7)(8,9)(11,12,13)(14,15,16)(20,21)(25,26)(28,29,30,31)/CRV:25.5,26.5/rA:31nCCCCCCCCCCCCCCCCNCOCCCCCCN+OO-N+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s11;s13;s9s14;s7s14;s3;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;s22;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₃O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	0.929169
Area:	623.722
Solvation:	-14.6639
Coulombic:	-38.7871

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	421.446
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.5
LogP (Chemaxon):	5.31

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value