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Chemical ID: 4731204
Chemical ID:
4731204
Name [?]:
2-chloro-N-isopropyl-7,9-dimethyl-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraene-3-carboxamide
SMILES [?]:
Cc1c2c(c(cnc2n(n1)C)C(=O)NC(C)C)Cl
InChi [?]:
InChI=1/C12H15ClN4O/c1-6(2)15-12(18)8-5-14-11-9(10(8)13)7(3)16-17(11)4/h5-6H,1-4H3,(H,15,18)
InChi Info:
AuxInfo=1/1/N:16,17,1,11,6,15,2,5,3,4,8,12,18,7,14,10,9,13/E:(1,2)/rA:18nCCCCCCNCNNCCONCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d2s9;s9;s5;d12;s12;s14;s15;s15;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15ClN4O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.29823 |
Area: | 439.674 |
Solvation: | -2.69361 |
Coulombic: | -30.1533 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 266.727 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.48 |
LogP (Chemaxon): | 1.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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