ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4207198

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN(C)C)O

Chemical ID:

4207198

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)[N+](=O)[O-])CCCN(C)C)O

InChi [?]:

InChI=1/C23H25N3O5/c1-15-8-10-16(11-9-15)21(27)19-20(17-6-4-7-18(14-17)26(30)31)25(23(29)22(19)28)13-5-12-24(2)3/h4,6-11,14,20,28H,5,12-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,29,30,18,26,17,19,3,7,4,6,27,25,21,2,5,16,20,10,15,8,11,12,28,14,22,9,31,13,23,24/E:(2,3)(8,9)(10,11)(30,31)/CRV:26.5/rA:31cCCCCCCCCOCCCONCCCCCCCN+OO-CCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s14;s25;s26;s27;s28;s28;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.15809
Area:	673.526
Solvation:	-9.68007
Coulombic:	-59.9681

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.462
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.62
LogP (Chemaxon):	-0.22

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