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Chemical ID: 7391203
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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