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Chemical ID: 7393823

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)Oc5ccccc5)CCCO)O

Chemical ID:

7393823

Name [?]:

8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(3-phenoxyphenyl)-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)Oc5ccccc5)CCCO)O

InChi [?]:

InChI=1/C27H24ClN3O4/c1-16-13-22(33)20(15-21(16)28)24-23-25(30-29-24)27(34)31(11-6-12-32)26(23)17-7-5-10-19(14-17)35-18-8-3-2-4-9-18/h2-5,7-10,13-15,26,32-33H,6,11-12H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,20,32,19,26,30,21,31,33,3,23,6,2,18,25,22,5,7,4,10,9,11,17,14,8,13,12,16,34,35,15,24/E:(3,4)(8,9)/rA:35cCCCCCCCClCCCNNCONCCCCCCCOCCCCCCCCCOO/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;s25;d26;s27;d28;d25s29;s16;s31;s32;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄ClN₃O₄
All Atoms:	59
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.0751
Area:	680.985
Solvation:	-5.94951
Coulombic:	-69.0841

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	489.95
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.96
LogP (Chemaxon):	4.68

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value