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Chemical ID: 4685135
Chemical ID:
4685135
Name [?]:
1,3-bis(benzotriazol-1-ylmethyl)-2,4-dihydroquinazoline
SMILES [?]:
c1ccc2c(c1)CN(CN2Cn3c4ccccc4nn3)Cn5c6ccccc6nn5
InChi [?]:
InChI=1/C22H20N8/c1-4-10-20-17(7-1)13-27(15-29-21-11-5-2-8-18(21)23-25-29)14-28(20)16-30-22-12-6-3-9-19(22)24-26-30/h1-12H,13-16H2
InChi Info:
AuxInfo=1/0/N:1,26,16,2,25,15,6,27,17,3,24,14,7,9,21,11,5,28,18,4,23,13,29,19,30,20,8,10,22,12/rA:30cCCCCCCCNCNCNCCCCCCNNCNCCCCCCNN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s12d19;s8;s21;s22;s23;d24;s25;d26;d23s27;s28;s22d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N8 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7549 |
Area: | 599.279 |
Solvation: | -4.22709 |
Coulombic: | -22.0622 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 396.448 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.65 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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