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Chemical ID: 5154301
Chemical ID:
5154301
Name [?]:
9-(4-diethylamino-1-methyl-butyl)amino-2,4-dimethyl-2,4,7,8,10-pentazabicyclo[4.4.0]deca-6,8,10-triene-3,5-dione
SMILES [?]:
CCN(CC)CCCC(C)Nc1nc2c(c(=O)n(c(=O)n2C)C)nn1
InChi [?]:
InChI=1/C16H27N7O2/c1-6-23(7-2)10-8-9-11(3)17-15-18-13-12(19-20-15)14(24)22(5)16(25)21(13)4/h11H,6-10H2,1-5H3,(H,17,18,20)
InChi Info:
AuxInfo=1/1/N:1,5,10,22,23,2,4,7,8,6,9,15,14,16,12,19,11,13,24,25,21,18,3,17,20/E:(1,2)(6,7)/rA:25cCCNCCCCCCCNCNCCCONCONCCNN/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;s12;d13;s14;s15;d16;s16;s18;d19;s14s19;s21;s18;d15;d12s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H27N7O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0588 |
Area: | 587.344 |
Solvation: | -2.62485 |
Coulombic: | -63.6812 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 349.432 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.19 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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