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Chemical ID: 7394305

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2CCOC)c4cc(c(cc4O)C)Cl

Chemical ID:

7394305

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2CCOC)c4cc(c(cc4O)C)Cl

InChi [?]:

InChI=1/C23H24ClN3O5/c1-4-32-18-10-13(5-6-16(18)28)22-19-20(14-11-15(24)12(2)9-17(14)29)25-26-21(19)23(30)27(22)7-8-31-3/h5-6,9-11,22,28-29H,4,7-8H2,1-3H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,31,23,2,7,8,20,21,28,5,25,27,6,24,26,9,29,4,12,13,16,11,17,32,14,15,19,10,30,18,22,3/rA:32cCCOCCCCCCOCCCNNCCONCCOCCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s14;d12s15;s16;d17;s11s17;s19;s20;s21;s22;s13;s24;d25;s26;d27;d24s28;s29;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄ClN₃O₅
All Atoms:	56
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	9.11829
Area:	647.475
Solvation:	-7.06859
Coulombic:	-74.6396

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	457.907
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.15
LogP (Chemaxon):	3.28

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