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Chemical ID: 7397781

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

Chemical ID:

7397781

Name [?]:

8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(3,4-dimethoxyphenyl)-3-(3-hydroxypropyl)-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)OC)CCCO)O

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,27,25,29,19,20,28,30,3,23,6,2,18,5,7,4,21,22,10,9,11,17,14,8,13,12,16,31,32,15,26,24/rA:32cCCCCCCCClCCCNNCONCCCCCCCOCOCCCCOO/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;s26;s16;s28;s29;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.59586
Area:	648.433
Solvation:	-8.61496
Coulombic:	-73.2543

Bond Count [?]

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

Chemical Properties

Molecular Weight:	457.907
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	3.04
LogP (Chemaxon):	2.75

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