ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7401326

COCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(c(c4)OC)O

Chemical ID:

7401326

Name [?]:

8-(4-hydroxy-3-methoxy-phenyl)-2-(2-hydroxyphenyl)-7-(3-methoxypropyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

COCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(c(c4)OC)O

InChi [?]:

InChI=1/C22H23N3O5/c1-29-11-5-10-25-21(13-8-9-16(27)17(12-13)30-2)18-19(23-24-20(18)22(25)28)14-6-3-4-7-15(14)26/h3-4,6-9,12,21,26-27H,5,10-11H2,1-2H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,29,17,18,4,16,19,23,24,5,3,27,22,15,20,25,26,8,9,12,7,13,10,11,6,21,30,14,2,28/rA:30cCOCCCNCCCNNCCOCCCCCCOCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d8s11;s6s12;d13;s9;s15;d16;s17;d18;d15s19;s20;s7;s22;d23;s24;d25;d22s26;s26;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₅
All Atoms:	53
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	6.4576
Area:	587.334
Solvation:	-8.22575
Coulombic:	-73.637

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	409.435
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	2.24
LogP (Chemaxon):	2.01

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