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Chemical ID: 4903255
Chemical ID:
4903255
Name [?]:
None
SMILES [?]:
Cc1cccn2c1nc3c(c2=O)cc(c(=N)n3C)C(=O)N4CC(CC(C4)C)C
InChi [?]:
InChI=1/C21H25N5O2/c1-12-8-13(2)11-25(10-12)20(27)15-9-16-19(24(4)17(15)22)23-18-14(3)6-5-7-26(18)21(16)28/h5-7,9,12-13,22H,8,10-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:27,28,1,18,4,3,5,24,13,26,22,25,23,2,14,10,15,7,9,19,11,16,8,17,21,6,20,12/E:(1,2)(10,11)(12,13)/rA:28cCCCCCNCNCCCOCCCNNCCONCCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;d9;s6s10;d11;s10;d13;s14;w15;s9s15;s17;s14;d19;s19;s21;s22;s23;s24;s21s25;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N5O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.0752 |
Area: | 571.862 |
Solvation: | -3.22136 |
Coulombic: | -57.2452 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 379.456 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.63 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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