ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5700993

C=CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]

Chemical ID:

5700993

Name [?]:

(4-allyloxyphenyl)-[2-(4-nitrophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-methanolate

SMILES [?]:

C=CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CC[NH+]3CCOCC3)c4ccc(cc4)N(=O)=O)[O-]

InChi [?]:

InChI=1/C26H27N3O7/c1-2-15-36-21-9-5-19(6-10-21)24(30)22-23(18-3-7-20(8-4-18)29(33)34)28(26(32)25(22)31)12-11-27-13-16-35-17-14-27/h2-10,23,30H,1,11-17H2

InChi Info:

AuxInfo=1/1/N:1,2,28,32,7,9,29,31,6,10,20,19,22,26,3,23,25,27,8,30,5,12,13,11,17,15,21,14,33,36,18,16,34,35,24,4/E:(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(33,34)/CRV:29.5/rA:36cCCCOCCCCCCCCCNCOCOCCN+CCOCCCCCCCCNOOO-/rB:d1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s22;s23;s24;s21s25;s13;s27;d28;s29;d30;d27s31;s30;d33;d33;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	-45.9463
Area:	706.139
Solvation:	-63.5997
Coulombic:	-29.0507

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	493.509
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.43
LogP (Chemaxon):	0.59

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