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Chemical ID: 7394387

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)Cl)CCCO)O)C

Chemical ID:

7394387

Name [?]:

2-(4-chlorophenyl)-8-(2-hydroxy-3,5-dimethyl-phenyl)-3-(3-hydroxypropyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one

SMILES [?]:

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)Cl)CCCO)O)C

InChi [?]:

InChI=1/C22H22ClN3O3/c1-12-10-13(2)21(28)16(11-12)18-17-19(25-24-18)22(29)26(8-3-9-27)20(17)14-4-6-15(23)7-5-14/h4-7,10-11,20,27-28H,3,8-9H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,29,25,18,22,19,21,24,26,3,7,2,4,17,20,6,9,8,10,16,5,13,23,12,11,15,27,28,14/E:(4,5)(6,7)/rA:29cCCCCCCCCCCNNCONCCCCCCCClCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;d13;s13;s9s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;s25;s26;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃O₃
All Atoms:	51
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	10.1162
Area:	607.817
Solvation:	-5.07923
Coulombic:	-61.1405

Bond Count [?]

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

Chemical Properties

Molecular Weight:	411.881
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.92
LogP (Chemaxon):	3.72

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