ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7380169

CCOc1cccc(c1)C2c3c(n[nH]c3C(=O)N2CCO)c4cc(c(cc4O)C)Cl

Chemical ID:

7380169

Name [?]:

2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxyphenyl)-7-(2-hydroxyethyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

CCOc1cccc(c1)C2c3c(n[nH]c3C(=O)N2CCO)c4cc(c(cc4O)C)Cl

InChi [?]:

InChI=1/C22H22ClN3O4/c1-3-30-14-6-4-5-13(10-14)21-18-19(15-11-16(23)12(2)9-17(15)28)24-25-20(18)22(29)26(21)7-8-27/h4-6,9-11,21,27-28H,3,7-8H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,29,2,6,7,5,19,20,26,9,23,25,8,4,22,24,27,11,12,15,10,16,30,13,14,18,21,28,17,3/rA:30cCCOCCCCCCCCCNNCCONCCOCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;d12;s13;d11s14;s15;d16;s10s16;s18;s19;s20;s12;s22;d23;s24;d25;d22s26;s27;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃O₄
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.55516
Area:	612.761
Solvation:	-5.76386
Coulombic:	-67.8631

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	427.881
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.46
LogP (Chemaxon):	3.29

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