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Chemical ID: 7514785
Chemical ID:
7514785
Name [?]:
None
SMILES [?]:
CN(C)c1c2c(ncn1)Oc3c(c(ncn3)N(C)C)C2c4ccc(cc4)Br
InChi [?]:
InChI=1/C19H19BrN6O/c1-25(2)16-14-13(11-5-7-12(20)8-6-11)15-17(26(3)4)22-10-24-19(15)27-18(14)23-9-21-16/h5-10,13H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,18,19,22,26,23,25,8,15,21,24,20,5,12,4,13,6,11,27,9,14,7,16,2,17,10/E:(1,2,3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(18,19)(21,22)(23,24)(25,26)/rA:27cCNCCCCNCNOCCCNCNNCCCCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s6;s10;s11;d12;s13;d14;d11s15;s13;s17;s17;s5s12;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19BrN6O |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 9.93233 |
Area: | 511.031 |
Solvation: | -2.84344 |
Coulombic: | -43.1211 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 4.44 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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