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Chemical ID: 5245593
Chemical ID:
5245593
Name [?]:
None
SMILES [?]:
Cc1c2ccncc2c(c3c1n(c4c3cccc4)C)CNC(=O)C(Cc5c[nH]c6c5cccc6)N
InChi [?]:
InChI=1/C29H27N5O/c1-17-19-11-12-31-15-22(19)23(27-21-8-4-6-10-26(21)34(2)28(17)27)16-33-29(35)24(30)13-18-14-32-25-9-5-3-7-20(18)25/h3-12,14-15,24,32H,13,16,30H2,1-2H3,(H,33,35)
InChi Info:
AuxInfo=1/1/N:1,19,32,16,33,17,31,15,34,18,4,5,25,27,7,20,2,26,3,30,14,8,9,24,29,13,10,11,22,35,6,28,21,12,23/rA:35cCCCCCNCCCCCNCCCCCCCCNCOCCCCNCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;d2s10;s11;s12;s10s13;d14;s15;d16;d13s17;s12;s9;s20;s21;d22;s22;s24;s25;d26;s27;s28;s26s29;d30;s31;d32;d29s33;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N5O |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.036 |
Area: | 685.764 |
Solvation: | -4.10811 |
Coulombic: | -55.8854 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 461.558 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.91 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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