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Chemical ID: 4911644
Chemical ID:
4911644
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)C45CCCC=C4N(C(=O)N5CC3)CCO
InChi [?]:
InChI=1/C19H21N3O2/c23-12-11-21-16-7-3-4-9-19(16)17-14(8-10-22(19)18(21)24)13-5-1-2-6-15(13)20-17/h1-2,5-7,20,23H,3-4,8-12H2
InChi Info:
AuxInfo=1/0/N:1,2,13,12,6,3,14,21,11,20,22,23,5,7,4,15,8,17,10,9,16,19,24,18/rA:24cCCCCCCCCNCCCCCCNCONCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s12;s13;s10d14;s15;s16;d17;s10s17;s19;s7s20;s16;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.95053 |
Area: | 483.408 |
Solvation: | -4.13466 |
Coulombic: | -53.6117 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 323.389 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.32 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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