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Chemical ID: 4578780
Chemical ID:
4578780
Name [?]:
None
SMILES [?]:
COc1ccccc1c2c3c(cc(n2)C(=O)NCC4CCCO4)c5ccccc5[nH]3
InChi [?]:
InChI=1/C24H23N3O3/c1-29-21-11-5-3-9-17(21)22-23-18(16-8-2-4-10-19(16)26-23)13-20(27-22)24(28)25-14-15-7-6-12-30-15/h2-5,8-11,13,15,26H,6-7,12,14H2,1H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,26,6,27,5,21,20,25,7,28,4,22,12,18,19,24,8,11,29,13,3,9,10,15,17,30,14,16,2,23/rA:30cCOCCCCCCCCCCCNCONCCCCCOCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;s20;s21;s19s22;s11;s24;d25;s26;d27;d24s28;s10s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5827 |
Area: | 625.552 |
Solvation: | -5.05606 |
Coulombic: | -56.0396 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.458 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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