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Chemical ID: 4562014
Chemical ID:
4562014
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,4,9-trimethyl-2,5,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,10-tetraen-8-amine
SMILES [?]:
Cc1c(nc2c(n1)nc(n2C)NCCc3ccc(c(c3)OC)OC)C
InChi [?]:
InChI=1/C18H23N5O2/c1-11-12(2)21-17-16(20-11)22-18(23(17)3)19-9-8-13-6-7-14(24-4)15(10-13)25-5/h6-7,10H,8-9H2,1-5H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,25,11,24,22,16,17,14,13,20,2,3,15,18,19,6,5,9,12,7,4,8,10,23,21/rA:25nCCCNCCNNCNCNCCCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s10;s9;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H23N5O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.74997 |
Area: | 572.169 |
Solvation: | -5.55427 |
Coulombic: | -50.4153 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 341.408 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.26 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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