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Chemical ID: 6345520

Cc1ccc(c(c1)C)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4[N+](=O)[O-])OC

Chemical ID:

6345520

Name [?]:

2-(2,4-dimethylphenyl)-N-(4-methoxy-2-nitro-phenyl)-quinoline-4-carboxamide

SMILES [?]:

Cc1ccc(c(c1)C)c2cc(c3ccccc3n2)C(=O)Nc4ccc(cc4[N+](=O)[O-])OC

InChi [?]:

InChI=1/C25H21N3O4/c1-15-8-10-18(16(2)12-15)23-14-20(19-6-4-5-7-21(19)26-23)25(29)27-22-11-9-17(32-3)13-24(22)28(30)31/h4-14H,1-3H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,8,32,14,15,13,16,3,24,4,23,7,26,10,2,6,25,5,12,11,17,22,9,27,19,18,21,28,20,29,30,31/E:(30,31)/CRV:28.5/rA:32nCCCCCCCCCCCCCCCCCNCONCCCCCCN+OO-OC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s11;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;d28;s28;s25;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₄
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	8.79479
Area:	640.615
Solvation:	-7.22058
Coulombic:	-49.1796

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.452
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.33
LogP (Chemaxon):	5.91

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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