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Chemical ID: 7380089
Chemical ID:
7380089
Name [?]:
8-(2-fluorophenyl)-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)c4ccccc4F
InChi [?]:
InChI=1/C21H20FN3O3/c1-28-12-6-11-25-20(13-7-2-4-9-15(13)22)17-18(23-24-19(17)21(25)27)14-8-3-5-10-16(14)26/h2-5,7-10,20,26H,6,11-12H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,24,17,25,18,4,23,16,26,19,5,3,22,15,27,20,8,9,12,7,13,28,10,11,6,21,14,2/rA:28cCOCCCNCCCNNCCOCCCCCCOCCCCCCF/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FN3O3 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.09686 |
Area: | 555.985 |
Solvation: | -5.80277 |
Coulombic: | -56.0375 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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