ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4653083

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4653083

Name [?]:

1-(2-diethylaminoethyl)-3-hydroxy-4-(4-methylbenzoyl)-5-(4-nitrophenyl)-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)C)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H27N3O5/c1-4-25(5-2)14-15-26-21(17-10-12-19(13-11-17)27(31)32)20(23(29)24(26)30)22(28)18-8-6-16(3)7-9-18/h6-13,21,29H,4-5,14-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,23,2,4,19,21,18,22,25,29,26,28,6,7,20,24,17,27,10,9,15,11,12,3,8,30,16,14,13,31,32/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(31,32)/CRV:27.5/rA:32cCCNCCCCNCCCCOOCOCCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	7.22052
Area:	676.942
Solvation:	-9.70304
Coulombic:	-60.3773

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	437.488
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.1
LogP (Chemaxon):	0.71

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