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Chemical ID: 4100053
Chemical ID:
4100053
Name [?]:
None
SMILES [?]:
CC1=C2C=CC=CC2c3nc4ccc(cc4n3N1)Cl
InChi [?]:
InChI=1/C15H12ClN3/c1-9-11-4-2-3-5-12(11)15-17-13-7-6-10(16)8-14(13)19(15)18-9/h2-8,12,18H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,7,13,12,15,2,14,3,8,11,16,9,19,10,18,17/rA:19cCCCCCCCCCNCCCCCCNNCl/rB:s1;d2;s3;d4;s5;d6;s3s7;s8;d9;s10;s11;d12;s13;d14;d11s15;s9s16;s2s17;s14;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12ClN3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.16748 |
Area: | 432.002 |
Solvation: | -1.63257 |
Coulombic: | -18.9783 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 269.729 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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