Chemical ID: 6889767

CCCCOc1ccc(cc1OC)C2C3=C(CC(CC3=O)(C)C)Nc4n2nnn4
Chemical ID:
6889767
Name [?]:
None
SMILES [?]:
CCCCOc1ccc(cc1OC)C2C3=C(CC(CC3=O)(C)C)Nc4n2nnn4
InChi [?]:
InChI=1/C21H27N5O3/c1-5-6-9-29-16-8-7-13(10-17(16)28-4)19-18-14(11-21(2,3)12-15(18)27)22-20-23-24-25-26(19)20/h7-8,10,19H,5-6,9,11-12H2,1-4H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,22,23,13,2,3,8,7,4,10,17,19,9,16,20,6,11,15,14,25,18,24,29,28,27,26,21,12,5/E:(2,3)/rA:29cCCCCOCCCCCCOCCCCCCCCOCCNCNNNN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;s17;s18;s15s19;d20;s18;s18;s16;s24;s14s25;s26;d27;d25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H27N5O3
All Atoms:56
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.30843
Area:598.506
Solvation:-5.65422
Coulombic:-40.1894
Bond Count [?]
All:32
Single:25
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:397.471
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.83
LogP (Chemaxon):2.94

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Descriptor Annotations

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