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Chemical ID: 7403712

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OC)CCCO)O

Chemical ID:

7403712

Name [?]:

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

SMILES [?]:

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OC)CCCO)O

InChi [?]:

InChI=1/C22H22ClN3O4/c1-12-9-17(28)15(11-16(12)23)19-18-20(25-24-19)22(29)26(7-4-8-27)21(18)13-5-3-6-14(10-13)30-2/h3,5-6,9-11,21,27-28H,4,7-8H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,25,20,27,19,21,26,28,3,23,6,2,18,22,5,7,4,10,9,11,17,14,8,13,12,16,29,30,15,24/rA:30cCCCCCCCClCCCNNCONCCCCCCCOCCCCOO/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;s16;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₂ClN₃O₄
All Atoms:	52
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	8.82893
Area:	605.352
Solvation:	-6.30487
Coulombic:	-67.1214

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.881
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.4
LogP (Chemaxon):	3.0

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