Chemical ID: 3918422

Cc1ccn2c(c1)nc(c2NCCc3ccccc3)c4ccc(cc4)O
Chemical ID:
3918422
Name [?]:
4-(4-methyl-9-phenethylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenol
SMILES [?]:
Cc1ccn2c(c1)nc(c2NCCc3ccccc3)c4ccc(cc4)O
InChi [?]:
InChI=1/C22H21N3O/c1-16-12-14-25-20(15-16)24-21(18-7-9-19(26)10-8-18)22(25)23-13-11-17-5-3-2-4-6-17/h2-10,12,14-15,23,26H,11,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,21,25,22,24,13,3,12,4,7,2,14,20,23,6,9,10,11,8,5,26/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCNCCNCCNCCCCCCCCCCCCCCO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s9;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21N3O
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.371
Area:566.784
Solvation:-2.7986
Coulombic:-42.3652
Bond Count [?]
All:29
Single:19
Double:10
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:343.422
H-Bond Donors:2
H-Bond Acceptors:2
XLogP:4.9
LogP (Chemaxon):5.15

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