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Chemical ID: 6419487
Chemical ID:
6419487
Name [?]:
3-quinazolin-4-ylaminopropane-1,2-diol
SMILES [?]:
c1ccc2c(c1)c(ncn2)NCC(CO)O
InChi [?]:
InChI=1/C11H13N3O2/c15-6-8(16)5-12-11-9-3-1-2-4-10(9)13-7-14-11/h1-4,7-8,15-16H,5-6H2,(H,12,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,14,9,13,5,4,7,11,10,8,15,16/rA:16cCCCCCCCNCNNCCCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s7;s11;s12;s13;s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.72237 |
Area: | 403.613 |
Solvation: | -4.36796 |
Coulombic: | -55.6422 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 219.24 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.51 |
LogP (Chemaxon): | 0.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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