ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5271593

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccncc2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5271593

Name [?]:

1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-nitrophenyl)-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one

SMILES [?]:

CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccncc2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H22N4O5/c1-23(2)12-3-13-24-18(14-4-6-16(7-5-14)25(29)30)17(20(27)21(24)28)19(26)15-8-10-22-11-9-15/h4-11,18,27H,3,12-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,5,23,27,24,26,17,21,18,20,4,6,22,16,25,9,8,14,10,11,19,2,7,28,15,13,12,29,30/E:(1,2)(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:25.5/rA:30cCNCCCCNCCCCOOCOCCCNCCCCCCCCN+OO-/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s8;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	4.85785
Area:	619.229
Solvation:	-10.6229
Coulombic:	-62.4359

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	410.423
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	1.93
LogP (Chemaxon):	-2.03

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