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Chemical ID: 4420584

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

Chemical ID:

4420584

Name [?]:

N-[1-(3-dimethylaminopropylcarbamoyl)-2-[5-(2-nitrophenyl)-2-furyl]-vinyl]-4-methyl-benzamide

SMILES [?]:

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

InChi [?]:

InChI=1/C26H28N4O5/c1-18-9-11-19(12-10-18)25(31)28-22(26(32)27-15-6-16-29(2)3)17-20-13-14-24(35-20)21-7-4-5-8-23(21)30(33)34/h4-5,7-14,17H,6,15-16H2,1-3H3,(H,27,32)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,34,35,20,21,31,19,22,3,7,4,6,14,15,30,32,12,2,5,13,18,11,23,16,8,27,29,10,33,24,9,28,25,26,17/E:(2,3)(9,10)(11,12)(33,34)/CRV:30.5/rA:35nCCCCCCCCONCCCCCCOCCCCCCN+OO-CONCCCNCC/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;s32;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₄O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	7.5636
Area:	695.21
Solvation:	-9.81665
Coulombic:	-65.0194

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	476.524
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.07
LogP (Chemaxon):	2.9

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