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Chemical ID: 7385653

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)OC)CCO)O

Chemical ID:

7385653

Name [?]:

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

SMILES [?]:

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)OC)CCO)O

InChi [?]:

InChI=1/C21H20ClN3O4/c1-11-9-16(27)14(10-15(11)22)18-17-19(24-23-18)21(28)25(7-8-26)20(17)12-3-5-13(29-2)6-4-12/h3-6,9-10,20,26-27H,7-8H2,1-2H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,25,19,23,20,22,26,27,3,6,2,18,21,5,7,4,10,9,11,17,14,8,13,12,16,28,29,15,24/E:(3,4)(5,6)/rA:29cCCCCCCCClCCCNNCONCCCCCCCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;s26;s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₀ClN₃O₄
All Atoms:	49
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.27587
Area:	601.509
Solvation:	-5.76185
Coulombic:	-67.9483

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	413.854
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.04
LogP (Chemaxon):	2.95

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

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Chemical Mix	Source	External ID	Descriptor	Value