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Chemical ID: 4562939
Chemical ID:
4562939
Name [?]:
None
SMILES [?]:
COc1ccc(cc1CN2CCCCC2)C3c4c(c5ccccc5[nH]4)CCN3
InChi [?]:
InChI=1/C24H29N3O/c1-28-22-10-9-17(15-18(22)16-27-13-5-2-6-14-27)23-24-20(11-12-25-23)19-7-3-4-8-21(19)26-24/h3-4,7-10,15,23,25-26H,2,5-6,11-14,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,21,22,12,14,20,23,5,4,26,27,11,15,7,9,6,8,19,18,24,3,16,17,28,25,10,2/E:(5,6)(13,14)/rA:28cCOCCCCCCCNCCCCCCCCCCCCCCNCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s13;s10s14;s6;s16;d17;s18;s19;d20;s21;d22;d19s23;s17s24;s18;s26;s16s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29N3O |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.9588 |
Area: | 590.233 |
Solvation: | -3.79703 |
Coulombic: | -33.123 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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