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Chemical ID: 7397613

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)O)Cc5ccccc5)O

Chemical ID:

7397613

Name [?]:

3-benzyl-8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-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)Cc5ccccc5)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,25,31,30,32,29,33,19,20,3,23,6,27,2,28,18,5,7,21,4,22,10,9,11,17,14,8,13,12,16,26,34,15,24/E:(4,5)(6,7)/rA:34cCCCCCCCClCCCNNCONCCCCCCCOCOCCCCCCCO/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;d29;s30;d31;d28s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	9.85045
Area:	655.478
Solvation:	-6.53651
Coulombic:	-68.1907

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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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value