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Chemical ID: 5930302
Chemical ID:
5930302
Name [?]:
[2-[9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] butanoate
SMILES [?]:
CCCC(=O)Oc1ccccc1c2c(n3ccccc3n2)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C25H33N3O2/c1-7-12-21(29)30-19-14-9-8-13-18(19)22-23(27-25(5,6)17-24(2,3)4)28-16-11-10-15-20(28)26-22/h8-11,13-16,27H,7,12,17H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,28,29,30,24,25,2,10,9,18,17,3,11,8,19,16,26,12,7,20,4,13,14,27,23,21,22,15,5,6/E:(2,3,4)(5,6)/rA:30nCCCCOOCCCCCCCCNCCCCCNNCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s12;d13;s14;s15;d16;s17;d18;s15s19;s13d20;s14;s22;s23;s23;s23;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5492 |
Area: | 597.992 |
Solvation: | -2.40061 |
Coulombic: | -44.4606 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.03 |
LogP (Chemaxon): | 5.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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