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Chemical ID: 7382469

COc1ccc(cc1)CN2C(c3c(n[nH]c3C2=O)c4ccccc4O)c5ccc(cc5)O

Chemical ID:

7382469

Name [?]:

2-(2-hydroxyphenyl)-8-(4-hydroxyphenyl)-7-[(4-methoxyphenyl)methyl]-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

COc1ccc(cc1)CN2C(c3c(n[nH]c3C2=O)c4ccccc4O)c5ccc(cc5)O

InChi [?]:

InChI=1/C25H21N3O4/c1-32-18-12-6-15(7-13-18)14-28-24(16-8-10-17(29)11-9-16)21-22(26-27-23(21)25(28)31)19-4-2-3-5-20(19)30/h2-13,24,29-30H,14H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,21,22,20,23,5,7,27,31,28,30,4,8,9,6,26,29,3,19,24,12,13,16,11,17,14,15,10,32,25,18,2/E:(6,7)(8,9)(10,11)(12,13)/rA:32cCOCCCCCCCNCCCNNCCOCCCCCCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d12s15;s10s16;d17;s13;s19;d20;s21;d22;d19s23;s24;s11;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₃O₄
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	8.43886
Area:	587.465
Solvation:	-6.24776
Coulombic:	-68.3347

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	427.452
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.78
LogP (Chemaxon):	3.9

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