ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7449237

c1cc(cc(c1)Cl)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CC[NH+]5CCOCC5

Chemical ID:

7449237

Name [?]:

[2-(3-chlorophenyl)-1-[2-(1-oxa-4-azoniacyclohex-4-yl)ethyl]-4,5-dioxo-pyrrolidin-3-ylidene]-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)methanolate

SMILES [?]:

c1cc(cc(c1)Cl)C2C(=C(c3ccc4c(c3)OCCO4)[O-])C(=O)C(=O)N2CC[NH+]5CCOCC5

InChi [?]:

InChI=1/C25H25ClN2O6/c26-18-3-1-2-16(14-18)22-21(23(29)17-4-5-19-20(15-17)34-13-12-33-19)24(30)25(31)28(22)7-6-27-8-10-32-11-9-27/h1-5,14-15,22,29H,6-13H2

InChi Info:

AuxInfo=1/1/N:1,2,6,12,13,28,27,30,34,31,33,19,18,4,16,3,11,5,14,15,9,8,10,22,24,7,29,26,21,23,25,32,20,17/E:(8,9)(10,11)/rA:34cCCCCCCClCCCCCCCCCOCCOO-COCONCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s10;s9;d22;s22;d24;s8s24;s26;s27;s28;s29;s30;s31;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅ClN₂O₆
All Atoms:	59
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	-41.8187
Area:	678.217
Solvation:	-58.7741
Coulombic:	-25.3417

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	484.929
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	2.25
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