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Chemical ID: 7387780

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)O)Cc5ccc(cc5)OC)O

Chemical ID:

7387780

Name [?]:

8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(3-hydroxyphenyl)-3-[(4-methoxyphenyl)methyl]-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)Cc5ccc(cc5)OC)O

InChi [?]:

InChI=1/C26H22ClN3O4/c1-14-10-21(32)19(12-20(14)27)23-22-24(29-28-23)26(33)30(13-15-6-8-18(34-2)9-7-15)25(22)16-4-3-5-17(31)11-16/h3-12,25,31-32H,13H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,33,20,19,21,27,31,28,30,3,23,6,25,2,26,18,22,29,5,7,4,10,9,11,17,14,8,13,12,16,24,34,15,32/E:(6,7)(8,9)/rA:34cCCCCCCCClCCCNNCONCCCCCCCOCCCCCCCOCO/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;d27;s28;d29;d26s30;s29;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂ClN₃O₄
All Atoms:	56
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8011
Area:	678.305
Solvation:	-6.15652
Coulombic:	-68.127

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	475.923
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.63
LogP (Chemaxon):	4.88

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