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Chemical ID: 6701003
Chemical ID:
6701003
Name [?]:
3-quinazolin-4-ylaminobenzoate
SMILES [?]:
c1ccc2c(c1)c(ncn2)Nc3cccc(c3)C(=O)[O-]
InChi [?]:
InChI=1/C15H11N3O2/c19-15(20)10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,(H,19,20)(H,16,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,14,15,13,6,3,17,9,16,12,5,4,7,18,10,8,11,19,20/E:(19,20)/rA:20nCCCCCCCNCNNCCCCCCCOO-/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s7;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10N3O2- |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.8334 |
Area: | 439.75 |
Solvation: | -44.8272 |
Coulombic: | -22.4409 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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