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Chemical ID: 7387078
Chemical ID:
7387078
Name [?]:
7-butyl-8-(3,4-dimethoxyphenyl)-2-(2-hydroxyphenyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
CCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C23H25N3O4/c1-4-5-12-26-22(14-10-11-17(29-2)18(13-14)30-3)19-20(24-25-21(19)23(26)28)15-8-6-7-9-16(15)27/h6-11,13,22,27H,4-5,12H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,30,28,2,3,16,17,15,18,22,23,4,26,21,14,19,24,25,7,8,11,6,12,9,10,5,20,13,29,27/rA:30cCCCCNCCCNNCCOCCCCCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d7s10;s5s11;d12;s8;s14;d15;s16;d17;d14s18;s19;s6;s21;d22;s23;d24;d21s25;s25;s27;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25N3O4 |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.40348 |
Area: | 586.405 |
Solvation: | -7.25663 |
Coulombic: | -58.0356 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 407.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.9 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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