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Chemical ID: 5930153
Chemical ID:
5930153
Name [?]:
[2-(9-benzylamino-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-methylbutanoate
SMILES [?]:
Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)CC(C)C
InChi [?]:
InChI=1/C26H27N3O2/c1-18(2)16-23(30)31-22-14-8-7-13-21(22)24-26(27-17-20-11-5-4-6-12-20)29-15-9-10-19(3)25(29)28-24/h4-15,18,27H,16-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:30,31,1,16,15,17,21,22,4,3,14,18,20,23,5,28,12,29,2,13,19,24,26,9,7,10,11,8,6,27,25/E:(1,2)(5,6)(11,12)/rA:31nCCCCCNCNCCNCCCCCCCCCCCCCOCOCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2151 |
Area: | 645.228 |
Solvation: | -2.91564 |
Coulombic: | -45.0507 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 413.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.05 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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