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Chemical ID: 7395424

Cc1ccc(cc1)CN2C(c3c(n[nH]c3C2=O)c4cc(c(cc4O)C)Cl)c5cccc(c5)O

Chemical ID:

7395424

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1)CN2C(c3c(n[nH]c3C2=O)c4cc(c(cc4O)C)Cl)c5cccc(c5)O

InChi [?]:

InChI=1/C26H22ClN3O3/c1-14-6-8-16(9-7-14)13-30-25(17-4-3-5-18(31)11-17)22-23(28-29-24(22)26(30)33)19-12-20(27)15(2)10-21(19)32/h3-12,25,31-32H,13H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,25,29,28,30,3,7,4,6,22,32,19,8,2,21,5,27,31,18,20,23,11,12,15,10,16,26,13,14,9,33,24,17/E:(6,7)(8,9)/rA:33cCCCCCCCCNCCCNNCCOCCCCCCOCClCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d11s14;s9s15;d16;s12;s18;d19;s20;d21;d18s22;s23;s21;s20;s10;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂ClN₃O₃
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7143
Area:	625.666
Solvation:	-4.92736
Coulombic:	-61.3537

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	459.924
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.15
LogP (Chemaxon):	5.6

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value