Chemical ID: 5930534

c1cc(ccc1c2c(n3cc(ccc3n2)Br)NC4CCCCC4)OC(=O)C5CCC5
Chemical ID:
5930534
Name [?]:
[4-(3-bromo-9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] cyclobutanecarboxylate
SMILES [?]:
c1cc(ccc1c2c(n3cc(ccc3n2)Br)NC4CCCCC4)OC(=O)C5CCC5
InChi [?]:
InChI=1/C24H26BrN3O2/c25-18-11-14-21-27-22(23(28(21)15-18)26-19-7-2-1-3-8-19)16-9-12-20(13-10-16)30-24(29)17-5-4-6-17/h9-15,17,19,26H,1-8H2
InChi Info:
AuxInfo=1/0/N:21,20,22,29,28,30,19,23,1,5,12,2,4,13,10,6,27,11,18,3,14,7,8,25,16,17,15,9,26,24/E:(2,3)(5,6)(7,8)(9,10)(12,13)/rA:30nCCCCCCCCNCCCCCNBrNCCCCCCOCOCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;d10;s11;d12;s9s13;s7d14;s11;s8;s17;s18;s19;s20;s21;s18s22;s3;s24;d25;s25;s27;s28;s27s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26BrN3O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:13.5384
Area:633.876
Solvation:-2.30849
Coulombic:-44.0115
Bond Count [?]
All:34
Single:26
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:468.386
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.18
LogP (Chemaxon):5.9

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Descriptor Annotations

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