ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7389758

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)O)CCCOC)O

Chemical ID:

7389758

Name [?]:

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

SMILES [?]:

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)O)CCCOC)O

InChi [?]:

InChI=1/C22H22ClN3O4/c1-12-9-17(28)15(11-16(12)23)19-18-20(25-24-19)22(29)26(7-4-8-30-2)21(18)13-5-3-6-14(27)10-13/h3,5-6,9-11,21,27-28H,4,7-8H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,29,20,26,19,21,25,27,3,23,6,2,18,22,5,7,4,10,9,11,17,14,8,13,12,16,24,30,15,28/rA:30cCCCCCCCClCCCNNCONCCCCCCCOCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s16;s25;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	8.98139
Area:	612.119
Solvation:	-6.32158
Coulombic:	-67.008

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:	3.17
LogP (Chemaxon):	3.25

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