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Chemical ID: 7393539

Cc1ccc(cc1)CN2C(c3c(n[nH]c3C2=O)c4cc(cc(c4O)C)C)c5cccc(c5)O

Chemical ID:

7393539

Name [?]:

2-(2-hydroxy-3,5-dimethyl-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(cc(c4O)C)C)c5cccc(c5)O

InChi [?]:

InChI=1/C27H25N3O3/c1-15-7-9-18(10-8-15)14-30-25(19-5-4-6-20(31)13-19)22-23(28-29-24(22)27(30)33)21-12-16(2)11-17(3)26(21)32/h4-13,25,31-32H,14H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,26,25,29,28,30,3,7,4,6,21,19,32,8,2,20,22,5,27,31,18,11,12,15,10,23,16,13,14,9,33,24,17/E:(7,8)(9,10)/rA:33cCCCCCCCCNCCCNNCCOCCCCCCOCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;d12;s13;d11s14;s9s15;d16;s12;s18;d19;s20;d21;d18s22;s23;s22;s20;s10;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₃
All Atoms:	58
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5603
Area:	617.907
Solvation:	-4.88742
Coulombic:	-61.4891

Bond Count [?]

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

Chemical Properties

Molecular Weight:	439.506
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.97
LogP (Chemaxon):	5.55

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value