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Chemical ID: 7392528

Cc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5cc(c(cc5O)C)Cl

Chemical ID:

7392528

Name [?]:

2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(p-tolyl)-7-(3-pyridylmethyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

Cc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2Cc4cccnc4)c5cc(c(cc5O)C)Cl

InChi [?]:

InChI=1/C25H21ClN4O2/c1-14-5-7-17(8-6-14)24-21-22(18-11-19(26)15(2)10-20(18)31)28-29-23(21)25(32)30(24)13-16-4-3-9-27-12-16/h3-12,24,31H,13H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,31,20,19,3,7,4,6,21,28,25,23,17,2,27,18,5,24,26,29,9,10,13,8,14,32,22,11,12,16,30,15/E:(5,6)(7,8)/rA:32cCCCCCCCCCCNNCCONCCCCCNCCCCCCCOCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d9s12;s13;d14;s8s14;s16;s17;s18;d19;s20;d21;d18s22;s10;s24;d25;s26;d27;d24s28;s29;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₄O₂
All Atoms:	53
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3087
Area:	629.35
Solvation:	-4.42503
Coulombic:	-49.4074

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	444.913
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.73
LogP (Chemaxon):	4.58

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value