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Chemical ID: 5909661

C=CCN(CC(=O)N(Cc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

Chemical ID:

5909661

Name [?]:

N-allyl-N-[(benzyl-(2-furylmethyl)carbamoyl)methyl]-4-chloro-3-nitro-benzamide

SMILES [?]:

C=CCN(CC(=O)N(Cc1ccccc1)Cc2ccco2)C(=O)c3ccc(c(c3)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C24H22ClN3O5/c1-2-12-26(24(30)19-10-11-21(25)22(14-19)28(31)32)17-23(29)27(16-20-9-6-13-33-20)15-18-7-4-3-5-8-18/h2-11,13-14H,1,12,15-17H2

InChi Info:

AuxInfo=1/0/N:1,2,13,12,14,19,11,15,18,25,26,3,20,29,9,16,5,10,24,17,27,28,6,22,33,4,8,30,7,23,31,32,21/E:(4,5)(7,8)(31,32)/CRV:28.5/rA:33nCCCNCCONCCCCCCCCCCCCOCOCCCCCCN+OO-Cl/rB:d1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s18;d19;s17s20;s4;d22;s22;s24;d25;s26;d27;d24s28;s28;d30;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂ClN₃O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.57412
Area:	670.556
Solvation:	-10.1898
Coulombic:	-53.0652

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	467.901
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	4.01
LogP (Chemaxon):	4.07

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