Chemical ID: 7391203

CC(C)OCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4cccc(c4)Cl
Chemical ID:
7391203
Name [?]:
8-(3-chlorophenyl)-2-(2-hydroxyphenyl)-7-(3-isopropoxypropyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
CC(C)OCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4cccc(c4)Cl
InChi [?]:
InChI=1/C23H24ClN3O3/c1-14(2)30-12-6-11-27-22(15-7-5-8-16(24)13-15)19-20(25-26-21(19)23(27)29)17-9-3-4-10-18(17)28/h3-5,7-10,13-14,22,28H,6,11-12H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,19,20,26,6,25,27,18,21,7,5,29,2,24,28,17,22,10,11,14,9,15,30,12,13,8,23,16,4/E:(1,2)/rA:30cCCCOCCCNCCCNNCCOCCCCCCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;d11;s12;d10s13;s8s14;d15;s11;s17;d18;s19;d20;d17s21;s22;s9;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24ClN3O3
All Atoms:54
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.5035
Area:628.123
Solvation:-5.19962
Coulombic:-53.0047
Bond Count [?]
All:33
Single:24
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:425.908
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.66
LogP (Chemaxon):3.82

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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