ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5657159

COc1ccc(cc1OC)C2C(=C(c3ccncc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

Chemical ID:

5657159

Name [?]:

[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(1H-pyridin-5-ylmethyl)pyrrolidin-3-ylidene]-(4-pyridyl)methanolate

SMILES [?]:

COc1ccc(cc1OC)C2C(=C(c3ccncc3)[O-])C(=O)C(=O)N2Cc4ccc[nH+]c4

InChi [?]:

InChI=1/C24H21N3O5/c1-31-18-6-5-17(12-19(18)32-2)21-20(22(28)16-7-10-25-11-8-16)23(29)24(30)27(21)14-15-4-3-9-26-13-15/h3-13,21,28H,14H2,1-2H3

InChi Info:

AuxInfo=1/1/N:1,10,29,28,5,4,15,19,30,16,18,7,32,26,27,14,6,3,8,12,11,13,21,23,17,31,25,20,22,24,2,9/E:(7,8)(10,11)/rA:32cCOCCCCCCOCCCCCCCNCCO-COCONCCCCCN+C/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s13;s12;d21;s21;d23;s11s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-46.0993
Area:	617.795
Solvation:	-61.5442
Coulombic:	-41.3622

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.441
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.32
LogP (Chemaxon):	-0.5

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