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Chemical ID: 4573627
Chemical ID:
4573627
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2CCC(CC2)N3CC(=O)N4C(C3=O)Cc5c6ccccc6[nH]c5C4c7cccc8c7cccc8
InChi [?]:
InChI=1/C36H34N4O2/c41-33-23-39(26-17-19-38(20-18-26)22-24-9-2-1-3-10-24)36(42)32-21-30-28-14-6-7-16-31(28)37-34(30)35(40(32)33)29-15-8-12-25-11-4-5-13-27(25)29/h1-16,26,32,35,37H,17-23H2
InChi Info:
AuxInfo=1/0/N:1,2,6,41,40,26,27,35,3,5,42,36,39,25,34,28,10,12,9,13,22,7,15,4,37,11,38,24,33,23,29,19,16,31,32,20,30,8,14,18,17,21/E:(2,3)(9,10)(17,18)(19,20)/rA:42cCCCCCCCNCCCCCNCCONCCOCCCCCCCCNCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;d16;s16;s18;s14s19;d20;s19;s22;s23;s24;d25;s26;d27;d24s28;s29;d23s30;s18s31;s32;s33;d34;s35;d36;d33s37;s38;d39;s40;s37d41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C36H34N4O2 |
All Atoms: | 42 |
Heavy Atoms: | 42 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 15.1177 |
Area: | 772.453 |
Solvation: | -4.19363 |
Coulombic: | -53.4022 |
Bond Count [?]
All: | 49 |
Single: | 35 |
Double: | 14 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 554.681 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.31 |
LogP (Chemaxon): | 5.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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