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Chemical ID: 7395297
Chemical ID:
7395297
Name [?]:
8-(4-chlorophenyl)-2-(2-hydroxyphenyl)-7-(3-methoxypropyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
COCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H20ClN3O3/c1-28-12-4-11-25-20(13-7-9-14(22)10-8-13)17-18(23-24-19(17)21(25)27)15-5-2-3-6-16(15)26/h2-3,5-10,20,26H,4,11-12H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,17,18,4,16,19,23,27,24,26,5,3,22,25,15,20,8,9,12,7,13,28,10,11,6,21,14,2/E:(7,8)(9,10)/rA:28cCOCCCNCCCNNCCOCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d8s11;s6s12;d13;s9;s15;d16;s17;d18;d15s19;s20;s7;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClN3O3 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.1436 |
Area: | 585.219 |
Solvation: | -5.48687 |
Coulombic: | -52.6347 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.855 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.78 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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