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Chemical ID: 6627149

Cc1ccc(cc1)C(=O)NC(=Cc2ccc(o2)c3ccccc3[N+](=O)[O-])C(=O)NCC(C)C

Chemical ID:

6627149

Name [?]:

N-[1-(isobutylcarbamoyl)-2-[5-(2-nitrophenyl)-2-furyl]-vinyl]-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(=Cc2ccc(o2)c3ccccc3[N+](=O)[O-])C(=O)NCC(C)C

InChi [?]:

InChI=1/C25H25N3O5/c1-16(2)15-26-25(30)21(27-24(29)18-10-8-17(3)9-11-18)14-19-12-13-23(33-19)20-6-4-5-7-22(20)28(31)32/h4-14,16H,15H2,1-3H3,(H,26,30)(H,27,29)

InChi Info:

AuxInfo=1/1/N:32,33,1,20,21,19,22,3,7,4,6,14,15,12,30,31,2,5,13,18,11,23,16,8,27,29,10,24,9,28,25,26,17/E:(1,2)(8,9)(10,11)(31,32)/CRV:28.5/rA:33nCCCCCCCCONCCCCCCOCCCCCCN+OO-CONCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;w11;s12;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s23;d24;s24;s11;d27;s27;s29;s30;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.93545
Area:	643.626
Solvation:	-9.1552
Coulombic:	-61.0651

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	447.483
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.93
LogP (Chemaxon):	4.08

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

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Chemical Mix	Source	External ID	Descriptor	Value