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Chemical ID: 3969030
Chemical ID:
3969030
Name [?]:
None
SMILES [?]:
CCC12CCCN3C1c4c(c5ccccc5n4C(C2)(C(=O)OC)O)CC3
InChi [?]:
InChI=1/C21H26N2O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,13,14,5,12,15,25,4,6,26,19,11,10,16,9,8,20,3,18,7,17,21,24,22/rA:26cCCCCCCNCCCCCCCCCNCCCOOCOCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s17;s3s18;s18;d20;s20;s22;s18;s10;s7s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.92702 |
Area: | 491.598 |
Solvation: | -2.36292 |
Coulombic: | -52.4828 |
Bond Count [?]
All: | 30 |
Single: | 25 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 354.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.88 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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