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Chemical ID: 4154341
Chemical ID:
4154341
Name [?]:
2-(4-nitrophenyl)-4-(1-piperidyl)quinazoline
SMILES [?]:
c1ccc2c(c1)c(nc(n2)c3ccc(cc3)[N+](=O)[O-])N4CCCCC4
InChi [?]:
InChI=1/C19H18N4O2/c24-23(25)15-10-8-14(9-11-15)18-20-17-7-3-2-6-16(17)19(21-18)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2
InChi Info:
AuxInfo=1/0/N:23,1,2,22,24,6,3,12,16,13,15,21,25,11,14,5,4,9,7,10,8,20,17,18,19/E:(4,5)(8,9)(10,11)(12,13)(24,25)/CRV:23.5/rA:25nCCCCCCCNCNCCCCCCN+OO-NCCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s9;s11;d12;s13;d14;d11s15;s14;d17;s17;s7;s20;s21;s22;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N4O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.38527 |
Area: | 528.482 |
Solvation: | -6.82677 |
Coulombic: | -32.4297 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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