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Chemical ID: 7399378

CCOc1ccc(cc1OC)C2c3c(n[nH]c3C(=O)N2CCO)c4cc(c(cc4O)C)Cl

Chemical ID:

7399378

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1OC)C2c3c(n[nH]c3C(=O)N2CCO)c4cc(c(cc4O)C)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,31,11,2,6,5,21,22,28,8,25,27,7,24,26,29,4,9,13,14,17,12,18,32,15,16,20,23,30,19,10,3/rA:32cCCOCCCCCCOCCCCNNCCONCCOCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;s12;s13;d14;s15;d13s16;s17;d18;s12s18;s20;s21;s22;s14;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:	8.19982
Area:	640.17
Solvation:	-7.80444
Coulombic:	-73.9996

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:	3.11
LogP (Chemaxon):	3.04

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