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Chemical ID: 4563898
Chemical ID:
4563898
Name [?]:
None
SMILES [?]:
CC(C)OCCCN1CC(=O)N2CCc3c4ccccc4[nH]c3C2(C1=O)C
InChi [?]:
InChI=1/C21H27N3O3/c1-14(2)27-12-6-10-23-13-18(25)24-11-9-16-15-7-4-5-8-17(15)22-19(16)21(24,3)20(23)26/h4-5,7-8,14,22H,6,9-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,27,18,19,6,17,20,14,7,13,5,9,2,16,15,21,10,23,25,24,22,8,12,11,26,4/E:(1,2)/rA:27cCCCOCCCNCCONCCCCCCCCCNCCCOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;d15s22;s12s23;s8s24;d25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3354 |
Area: | 582.115 |
Solvation: | -4.21742 |
Coulombic: | -53.7009 |
Bond Count [?]
All: | 30 |
Single: | 24 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 369.457 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.7 |
LogP (Chemaxon): | 1.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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