ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4826852

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4826852

Name [?]:

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

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H25N3O5/c1-3-24(4-2)14-15-25-20(16-10-12-18(13-11-16)26(30)31)19(22(28)23(25)29)21(27)17-8-6-5-7-9-17/h5-13,20,28H,3-4,14-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,20,19,21,18,22,24,28,25,27,6,7,23,17,26,10,9,15,11,12,3,8,29,16,14,13,30,31/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(30,31)/CRV:26.5/rA:31cCCNCCCCNCCCCOOCOCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s9;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	6.38436
Area:	638.286
Solvation:	-9.5728
Coulombic:	-60.8068

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	423.462
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.67
LogP (Chemaxon):	0.23

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