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Chemical ID: 7403629

Cc1ccc(cc1)CN2C(c3c(n[nH]c3C2=O)c4cc(c(cc4O)C)Cl)c5ccc(c(c5)OC)O

Chemical ID:

7403629

Name [?]:

2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(4-hydroxy-3-methoxy-phenyl)-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)c5ccc(c(c5)OC)O

InChi [?]:

InChI=1/C27H24ClN3O4/c1-14-4-6-16(7-5-14)13-31-26(17-8-9-20(32)22(11-17)35-3)23-24(29-30-25(23)27(31)34)18-12-19(28)15(2)10-21(18)33/h4-12,26,32-33H,13H2,1-3H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,25,34,3,7,4,6,28,29,22,32,19,8,2,21,5,27,18,20,30,23,31,11,12,15,10,16,26,13,14,9,35,24,17,33/E:(4,5)(6,7)/rA:35cCCCCCCCCNCCCNNCCOCCCCCCOCClCCCCCCOCO/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;s33;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄ClN₃O₄
All Atoms:	59
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.1976
Area:	623.383
Solvation:	-6.38697
Coulombic:	-67.9563

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	489.95
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.07
LogP (Chemaxon):	5.35

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