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Chemical ID: 5929684
Chemical ID:
5929684
Name [?]:
[3-(9-benzylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NCc3ccccc3)c4cccc(c4)OC(=O)c5ccc6c(c5)OCO6
InChi [?]:
InChI=1/C29H23N3O4/c1-19-12-13-32-26(14-19)31-27(28(32)30-17-20-6-3-2-4-7-20)21-8-5-9-23(15-21)36-29(33)22-10-11-24-25(16-22)35-18-34-24/h2-16,30H,17-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,21,14,18,20,22,29,30,3,4,7,24,33,12,35,2,13,19,28,23,31,32,6,9,10,26,11,8,5,27,36,34,25/E:(3,4)(6,7)/rA:36nCCCCNCCNCCNCCCCCCCCCCCCCOCOCCCCCCOCO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s23;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H23N3O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6547 |
Area: | 727.272 |
Solvation: | -4.52709 |
Coulombic: | -61.6338 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 477.511 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.4 |
LogP (Chemaxon): | 6.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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