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Chemical ID: 7384520

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)O)CCCO)O

Chemical ID:

7384520

Name [?]:

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

SMILES [?]:

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)O)CCCO)O

InChi [?]:

InChI=1/C22H22ClN3O5/c1-11-8-16(29)13(10-14(11)23)19-18-20(25-24-19)22(30)26(6-3-7-27)21(18)12-4-5-15(28)17(9-12)31-2/h4-5,8-10,21,27-29H,3,6-7H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,25,28,19,20,27,29,3,23,6,2,18,5,7,21,4,22,10,9,11,17,14,8,13,12,16,30,26,31,15,24/rA:31cCCCCCCCClCCCNNCONCCCCCCCOCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s16;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃O₅
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	8.074
Area:	629.249
Solvation:	-7.65723
Coulombic:	-82.5273

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	443.88
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	2.57
LogP (Chemaxon):	2.72

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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